3-amino-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phosphanylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid

C47H68N13O22P — CID 20743259

About 3-amino-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phosphanylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid

3-amino-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phosphanylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid (PubChem CID 20743259) has the molecular formula C47H68N13O22P and a molecular weight of 1198.10 g/mol. Its IUPAC name is 3-amino-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phosphanylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phosphanylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
• PubChem CID: 20743259
• Molecular Formula: C47H68N13O22P
• Molecular Weight: 1198.10 g/mol
• Exact Mass: 1197.43
• IUPAC Name: 3-amino-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phosphanylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
• SMILES: CC1NC(=O)C(CC(=O)O)NC(=O)C(CCCNP)NC(=O)CNC(=O)C(NC(=O)C(N)CC(=O)O)C(C)OC(=O)C(CC(=O)c2ccccc2N)NC(=O)C(C(C)CC(=O)O)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC1=O
• InChI: InChI=1S/C47H68N13O22P/c1-19(11-33(65)66)37-46(80)58-28(13-30(62)22-7-4-5-8-23(22)48)47(81)82-21(3)38(60-40(74)24(49)12-34(67)68)45(79)51-17-31(63)54-25(9-6-10-52-83)42(76)57-27(15-36(71)72)43(77)53-20(2)39(73)56-26(14-35(69)70)41(75)50-16-32(64)55-29(18-61)44(78)59-37/h4-5,7-8,19-21,24-29,37-38,52,61H,6,9-18,48-49,83H2,1-3H3,(H,50,75)(H,51,79)(H,53,77)(H,54,63)(H,55,64)(H,56,73)(H,57,76)(H,58,80)(H,59,78)(H,60,74)(H,65,66)(H,67,68)(H,69,70)(H,71,72)
• InChIKey: GDSARLKMKOSNSZ-UHFFFAOYSA-N
• XLogP: -8.07
• TPSA: 567.87 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.10
LogP ≤ 5	-8.07
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phosphanylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phosphanylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid (CID 20743259) is 3-amino-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phosphanylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phosphanylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phosphanylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid is CC1NC(=O)C(CC(=O)O)NC(=O)C(CCCNP)NC(=O)CNC(=O)C(NC(=O)C(N)CC(=O)O)C(C)OC(=O)C(CC(=O)c2ccccc2N)NC(=O)C(C(C)CC(=O)O)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC1=O.

What is the InChIKey of 3-amino-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phosphanylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The InChIKey is GDSARLKMKOSNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H68N13O22P/c1-19(11-33(65)66)37-46(80)58-28(13-30(62)22-7-4-5-8-23(22)48)47(81)82-21(3)38(60-40(74)24(49)12-34(67)68)45(79)51-17-31(63)54-25(9-6-10-52-83)42(76)57-27(15-36(71)72)43(77)53-20(2)39(73)56-26(14-35(69)70)41(75)50-16-32(64)55-29(18-61)44(78)59-37/h4-5,7-8,19-21,24-29,37-38,52,61H,6,9-18,48-49,83H2,1-3H3,(H,50,75)(H,51,79)(H,53,77)(H,54,63)(H,55,64)(H,56,73)(H,57,76)(H,58,80)(H,59,78)(H,60,74)(H,65,66)(H,67,68)(H,69,70)(H,71,72).

What are the key properties of 3-amino-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phosphanylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

3-amino-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phosphanylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid has a molecular weight of 1198.10 g/mol, XLogP of -8.07, 19 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phosphanylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 20743259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).