(3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;N-[(2S,5R,8S,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-14-methyl-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricos-22-yl]acetamide

C106H160N28O24 — CID 158066475

About (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;N-[(2S,5R,8S,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-14-methyl-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricos-22-yl]acetamide

(3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;N-[(2S,5R,8S,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-14-methyl-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricos-22-yl]acetamide (PubChem CID 158066475) has the molecular formula C106H160N28O24 and a molecular weight of 2210.62 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;N-[(2S,5R,8S,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-14-methyl-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricos-22-yl]acetamide.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;N-[(2S,5R,8S,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-14-methyl-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricos-22-yl]acetamide
• PubChem CID: 158066475
• Molecular Formula: C106H160N28O24
• Molecular Weight: 2210.62 g/mol
• Exact Mass: 2209.22
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;N-[(2S,5R,8S,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-14-methyl-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricos-22-yl]acetamide
• SMILES: CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(N)=O.CC(=O)N[C@H]1CCC(=O)NCCC[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2=CCC=N2)NC1=O
• InChI: InChI=1S/C61H100N16O17.C45H60N12O7/c1-42(78)76-30-20-24-49(76)61(92)77-31-19-23-48(77)60(91)70-46(35-43-37-63-41-66-43)58(89)69-47(36-53(81)82)59(90)68-45(22-16-18-29-75(38-54(83)84)39-55(85)86)57(88)67-44(56(62)87)21-15-17-27-64-52(80)40-94-34-33-93-32-28-65-51(79)26-14-12-10-8-6-4-2-3-5-7-9-11-13-25-50-71-73-74-72-50;1-27-11-8-21-49-39(59)19-18-35(53-28(2)58)41(61)57-38(25-31-14-9-20-48-31)44(64)55-36(23-29-12-4-3-5-13-29)43(63)54-34(17-10-22-50-45(46)47)40(60)56-37(42(62)52-27)24-30-26-51-33-16-7-6-15-32(30)33/h37,41,44-49H,2-36,38-40H2,1H3,(H2,62,87)(H,63,66)(H,64,80)(H,65,79)(H,67,88)(H,68,90)(H,69,89)(H,70,91)(H,81,82)(H,83,84)(H,85,86)(H,71,72,73,74);3-7,12-16,20,26-27,34-38,51H,8-11,17-19,21-25H2,1-2H3,(H,49,59)(H,52,62)(H,53,58)(H,54,63)(H,55,64)(H,56,60)(H,57,61)(H4,46,47,50)/t44-,45-,46-,47-,48-,49-;27-,34+,35+,36-,37+,38+/m01/s1
• InChIKey: FLHDJFHBUPKVAO-AFAMJSENSA-N
• XLogP: 0.54
• TPSA: 771.30 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 28
• Rotatable Bonds: 63
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2210.62
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;N-[(2S,5R,8S,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-14-methyl-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricos-22-yl]acetamide?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;N-[(2S,5R,8S,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-14-methyl-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricos-22-yl]acetamide (CID 158066475) is (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;N-[(2S,5R,8S,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-14-methyl-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricos-22-yl]acetamide.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;N-[(2S,5R,8S,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-14-methyl-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricos-22-yl]acetamide?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;N-[(2S,5R,8S,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-14-methyl-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricos-22-yl]acetamide is CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(N)=O.CC(=O)N[C@H]1CCC(=O)NCCC[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2=CCC=N2)NC1=O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;N-[(2S,5R,8S,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-14-methyl-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricos-22-yl]acetamide?

The InChIKey is FLHDJFHBUPKVAO-AFAMJSENSA-N. The full InChI is InChI=1S/C61H100N16O17.C45H60N12O7/c1-42(78)76-30-20-24-49(76)61(92)77-31-19-23-48(77)60(91)70-46(35-43-37-63-41-66-43)58(89)69-47(36-53(81)82)59(90)68-45(22-16-18-29-75(38-54(83)84)39-55(85)86)57(88)67-44(56(62)87)21-15-17-27-64-52(80)40-94-34-33-93-32-28-65-51(79)26-14-12-10-8-6-4-2-3-5-7-9-11-13-25-50-71-73-74-72-50;1-27-11-8-21-49-39(59)19-18-35(53-28(2)58)41(61)57-38(25-31-14-9-20-48-31)44(64)55-36(23-29-12-4-3-5-13-29)43(63)54-34(17-10-22-50-45(46)47)40(60)56-37(42(62)52-27)24-30-26-51-33-16-7-6-15-32(30)33/h37,41,44-49H,2-36,38-40H2,1H3,(H2,62,87)(H,63,66)(H,64,80)(H,65,79)(H,67,88)(H,68,90)(H,69,89)(H,70,91)(H,81,82)(H,83,84)(H,85,86)(H,71,72,73,74);3-7,12-16,20,26-27,34-38,51H,8-11,17-19,21-25H2,1-2H3,(H,49,59)(H,52,62)(H,53,58)(H,54,63)(H,55,64)(H,56,60)(H,57,61)(H4,46,47,50)/t44-,45-,46-,47-,48-,49-;27-,34+,35+,36-,37+,38+/m01/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;N-[(2S,5R,8S,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-14-methyl-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricos-22-yl]acetamide?

(3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;N-[(2S,5R,8S,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-14-methyl-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricos-22-yl]acetamide has a molecular weight of 2210.62 g/mol, XLogP of 0.54, 63 rotatable bonds, 22 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid;N-[(2S,5R,8S,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-14-methyl-3,6,9,12,19,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,18-hexazacyclotricos-22-yl]acetamide is sourced from PubChem (CID 158066475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).