benzyl N-[(5S,8R)-8-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-6-oxo-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;benzyl N-[(5S,8R)-6-oxo-8-[3-[2-[2-[3-[3-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-oxononanamide;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-(2-methoxyethoxy)ethoxy]propyl]-4-oxononanamide

C172H288N20O46 — CID 157371163

About benzyl N-[(5S,8R)-8-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-6-oxo-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;benzyl N-[(5S,8R)-6-oxo-8-[3-[2-[2-[3-[3-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-oxononanamide;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-(2-methoxyethoxy)ethoxy]propyl]-4-oxononanamide

benzyl N-[(5S,8R)-8-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-6-oxo-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;benzyl N-[(5S,8R)-6-oxo-8-[3-[2-[2-[3-[3-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-oxononanamide;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-(2-methoxyethoxy)ethoxy]propyl]-4-oxononanamide (PubChem CID 157371163) has the molecular formula C172H288N20O46 and a molecular weight of 3372.29 g/mol. Its IUPAC name is benzyl N-[(5S,8R)-8-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-6-oxo-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;benzyl N-[(5S,8R)-6-oxo-8-[3-[2-[2-[3-[3-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-oxononanamide;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-(2-methoxyethoxy)ethoxy]propyl]-4-oxononanamide.

Molecular Properties

• Compound Name: benzyl N-[(5S,8R)-8-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-6-oxo-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;benzyl N-[(5S,8R)-6-oxo-8-[3-[2-[2-[3-[3-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-oxononanamide;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-(2-methoxyethoxy)ethoxy]propyl]-4-oxononanamide
• PubChem CID: 157371163
• Molecular Formula: C172H288N20O46
• Molecular Weight: 3372.29 g/mol
• Exact Mass: 3370.08
• IUPAC Name: benzyl N-[(5S,8R)-8-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-6-oxo-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;benzyl N-[(5S,8R)-6-oxo-8-[3-[2-[2-[3-[3-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-oxononanamide;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-(2-methoxyethoxy)ethoxy]propyl]-4-oxononanamide
• SMILES: CC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)CC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.CCCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCN)CC(=O)[C@@H](N)CCCCN.CNCCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)CC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.COCCOCCOCCCNC(=O)[C@H](CCCCN)CC(=O)[C@@H](N)CCCCN
• InChI: InChI=1S/C62H93N5O18.C48H69N5O11.C41H82N6O12.C21H44N4O5/c1-51(68)25-33-77-37-41-80-43-45-82-46-44-81-42-38-78-34-26-58(70)63-29-15-31-75-35-39-79-40-36-76-32-16-30-64-59(71)55(23-11-13-27-65-60(72)83-48-52-17-5-2-6-18-52)47-57(69)56(67-62(74)85-50-54-21-9-4-10-22-54)24-12-14-28-66-61(73)84-49-53-19-7-3-8-20-53;1-49-25-15-29-59-31-33-61-34-32-60-30-16-28-50-45(55)42(23-11-13-26-51-46(56)62-36-39-17-5-2-6-18-39)35-44(54)43(53-48(58)64-38-41-21-9-4-10-22-41)24-12-14-27-52-47(57)63-37-40-19-7-3-8-20-40;1-2-3-16-45-39(49)12-21-54-25-29-57-31-33-59-34-32-58-30-26-55-22-13-40(50)46-17-8-19-52-23-27-56-28-24-53-20-9-18-47-41(51)36(10-4-6-14-42)35-38(48)37(44)11-5-7-15-43;1-28-13-14-30-16-15-29-12-6-11-25-21(27)18(7-2-4-9-22)17-20(26)19(24)8-3-5-10-23/h2-10,17-22,55-56H,11-16,23-50H2,1H3,(H,63,70)(H,64,71)(H,65,72)(H,66,73)(H,67,74);2-10,17-22,42-43,49H,11-16,23-38H2,1H3,(H,50,55)(H,51,56)(H,52,57)(H,53,58);36-37H,2-35,42-44H2,1H3,(H,45,49)(H,46,50)(H,47,51);18-19H,2-17,22-24H2,1H3,(H,25,27)/t55-,56+;42-,43+;36-,37+;18-,19+/m1111/s1
• InChIKey: BJTYQTHUUNFKFP-YOHLENKZSA-N
• XLogP: 14.10
• TPSA: 890.24 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 53
• Rotatable Bonds: 157
• Heavy Atoms: 238
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3372.29
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S,8R)-8-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-6-oxo-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;benzyl N-[(5S,8R)-6-oxo-8-[3-[2-[2-[3-[3-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-oxononanamide;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-(2-methoxyethoxy)ethoxy]propyl]-4-oxononanamide?

The IUPAC name of benzyl N-[(5S,8R)-8-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-6-oxo-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;benzyl N-[(5S,8R)-6-oxo-8-[3-[2-[2-[3-[3-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-oxononanamide;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-(2-methoxyethoxy)ethoxy]propyl]-4-oxononanamide (CID 157371163) is benzyl N-[(5S,8R)-8-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-6-oxo-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;benzyl N-[(5S,8R)-6-oxo-8-[3-[2-[2-[3-[3-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-oxononanamide;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-(2-methoxyethoxy)ethoxy]propyl]-4-oxononanamide.

What is the SMILES notation for benzyl N-[(5S,8R)-8-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-6-oxo-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;benzyl N-[(5S,8R)-6-oxo-8-[3-[2-[2-[3-[3-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-oxononanamide;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-(2-methoxyethoxy)ethoxy]propyl]-4-oxononanamide?

The canonical SMILES for benzyl N-[(5S,8R)-8-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-6-oxo-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;benzyl N-[(5S,8R)-6-oxo-8-[3-[2-[2-[3-[3-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-oxononanamide;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-(2-methoxyethoxy)ethoxy]propyl]-4-oxononanamide is CC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)CC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.CCCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCN)CC(=O)[C@@H](N)CCCCN.CNCCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)CC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.COCCOCCOCCCNC(=O)[C@H](CCCCN)CC(=O)[C@@H](N)CCCCN.

What is the InChIKey of benzyl N-[(5S,8R)-8-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-6-oxo-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;benzyl N-[(5S,8R)-6-oxo-8-[3-[2-[2-[3-[3-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-oxononanamide;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-(2-methoxyethoxy)ethoxy]propyl]-4-oxononanamide?

The InChIKey is BJTYQTHUUNFKFP-YOHLENKZSA-N. The full InChI is InChI=1S/C62H93N5O18.C48H69N5O11.C41H82N6O12.C21H44N4O5/c1-51(68)25-33-77-37-41-80-43-45-82-46-44-81-42-38-78-34-26-58(70)63-29-15-31-75-35-39-79-40-36-76-32-16-30-64-59(71)55(23-11-13-27-65-60(72)83-48-52-17-5-2-6-18-52)47-57(69)56(67-62(74)85-50-54-21-9-4-10-22-54)24-12-14-28-66-61(73)84-49-53-19-7-3-8-20-53;1-49-25-15-29-59-31-33-61-34-32-60-30-16-28-50-45(55)42(23-11-13-26-51-46(56)62-36-39-17-5-2-6-18-39)35-44(54)43(53-48(58)64-38-41-21-9-4-10-22-41)24-12-14-27-52-47(57)63-37-40-19-7-3-8-20-40;1-2-3-16-45-39(49)12-21-54-25-29-57-31-33-59-34-32-58-30-26-55-22-13-40(50)46-17-8-19-52-23-27-56-28-24-53-20-9-18-47-41(51)36(10-4-6-14-42)35-38(48)37(44)11-5-7-15-43;1-28-13-14-30-16-15-29-12-6-11-25-21(27)18(7-2-4-9-22)17-20(26)19(24)8-3-5-10-23/h2-10,17-22,55-56H,11-16,23-50H2,1H3,(H,63,70)(H,64,71)(H,65,72)(H,66,73)(H,67,74);2-10,17-22,42-43,49H,11-16,23-38H2,1H3,(H,50,55)(H,51,56)(H,52,57)(H,53,58);36-37H,2-35,42-44H2,1H3,(H,45,49)(H,46,50)(H,47,51);18-19H,2-17,22-24H2,1H3,(H,25,27)/t55-,56+;42-,43+;36-,37+;18-,19+/m1111/s1.

What are the key properties of benzyl N-[(5S,8R)-8-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-6-oxo-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;benzyl N-[(5S,8R)-6-oxo-8-[3-[2-[2-[3-[3-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-oxononanamide;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-(2-methoxyethoxy)ethoxy]propyl]-4-oxononanamide?

benzyl N-[(5S,8R)-8-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-6-oxo-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;benzyl N-[(5S,8R)-6-oxo-8-[3-[2-[2-[3-[3-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-oxononanamide;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-(2-methoxyethoxy)ethoxy]propyl]-4-oxononanamide has a molecular weight of 3372.29 g/mol, XLogP of 14.10, 157 rotatable bonds, 20 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(5S,8R)-8-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-6-oxo-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;benzyl N-[(5S,8R)-6-oxo-8-[3-[2-[2-[3-[3-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-oxononanamide;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-(2-methoxyethoxy)ethoxy]propyl]-4-oxononanamide is sourced from PubChem (CID 157371163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).