3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(10-methylundecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid

C68H102N16O25 — CID 59669619

About 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(10-methylundecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid

3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(10-methylundecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid (PubChem CID 59669619) has the molecular formula C68H102N16O25 and a molecular weight of 1543.65 g/mol. Its IUPAC name is 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(10-methylundecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(10-methylundecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
• PubChem CID: 59669619
• Molecular Formula: C68H102N16O25
• Molecular Weight: 1543.65 g/mol
• Exact Mass: 1542.72
• IUPAC Name: 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(10-methylundecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC1C(=O)NCC(=O)NC(CCCN)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)OC1C
• InChI: InChI=1S/C68H102N16O25/c1-33(2)16-11-9-7-8-10-12-20-49(87)76-42(24-37-29-71-39-18-14-13-17-38(37)39)63(103)80-43(25-48(70)86)64(104)82-46(28-55(96)97)65(105)84-57-36(6)109-68(108)56(34(3)4)83-61(101)41(21-22-52(90)91)78-66(106)47(32-85)77-51(89)30-72-59(99)44(26-53(92)93)79-58(98)35(5)74-62(102)45(27-54(94)95)81-60(100)40(19-15-23-69)75-50(88)31-73-67(57)107/h13-14,17-18,29,33-36,40-47,56-57,71,85H,7-12,15-16,19-28,30-32,69H2,1-6H3,(H2,70,86)(H,72,99)(H,73,107)(H,74,102)(H,75,88)(H,76,87)(H,77,89)(H,78,106)(H,79,98)(H,80,103)(H,81,100)(H,82,104)(H,83,101)(H,84,105)(H,90,91)(H,92,93)(H,94,95)(H,96,97)
• InChIKey: MKEQXUNASBSJGQ-UHFFFAOYSA-N
• XLogP: -5.43
• TPSA: 658.93 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 22
• Rotatable Bonds: 34
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1543.65
LogP ≤ 5	-5.43
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(10-methylundecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid (CID 59669619) is 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(10-methylundecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-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-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(10-methylundecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(10-methylundecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid is CC(C)CCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC1C(=O)NCC(=O)NC(CCCN)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)OC1C.

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

The InChIKey is MKEQXUNASBSJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H102N16O25/c1-33(2)16-11-9-7-8-10-12-20-49(87)76-42(24-37-29-71-39-18-14-13-17-38(37)39)63(103)80-43(25-48(70)86)64(104)82-46(28-55(96)97)65(105)84-57-36(6)109-68(108)56(34(3)4)83-61(101)41(21-22-52(90)91)78-66(106)47(32-85)77-51(89)30-72-59(99)44(26-53(92)93)79-58(98)35(5)74-62(102)45(27-54(94)95)81-60(100)40(19-15-23-69)75-50(88)31-73-67(57)107/h13-14,17-18,29,33-36,40-47,56-57,71,85H,7-12,15-16,19-28,30-32,69H2,1-6H3,(H2,70,86)(H,72,99)(H,73,107)(H,74,102)(H,75,88)(H,76,87)(H,77,89)(H,78,106)(H,79,98)(H,80,103)(H,81,100)(H,82,104)(H,83,101)(H,84,105)(H,90,91)(H,92,93)(H,94,95)(H,96,97).

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

3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(10-methylundecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid has a molecular weight of 1543.65 g/mol, XLogP of -5.43, 34 rotatable bonds, 21 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(10-methylundecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59669619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).