3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(10-methylundecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[18-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-31-methyl-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

C70H105N17O26 — CID 59669498

About 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(10-methylundecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[18-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-31-methyl-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-[[18-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-31-methyl-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 59669498) has the molecular formula C70H105N17O26 and a molecular weight of 1600.70 g/mol. Its IUPAC name is 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(10-methylundecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[18-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-31-methyl-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-[[18-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-31-methyl-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: 59669498
• Molecular Formula: C70H105N17O26
• Molecular Weight: 1600.70 g/mol
• Exact Mass: 1599.74
• IUPAC Name: 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(10-methylundecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[18-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-31-methyl-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(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CO)C(=O)NC(C(C)CC(=O)O)C(=O)NC(C(C)C)C(=O)OC1C
• InChI: InChI=1S/C70H105N17O26/c1-33(2)16-11-9-7-8-10-12-20-50(91)78-41(23-37-29-74-39-18-14-13-17-38(37)39)62(104)80-43(25-49(73)90)64(106)84-46(28-56(100)101)66(108)87-59-36(6)113-70(112)57(34(3)4)85-69(111)58(35(5)22-53(94)95)86-67(109)47(32-88)79-52(93)30-75-60(102)44(26-54(96)97)82-63(105)42(24-48(72)89)81-65(107)45(27-55(98)99)83-61(103)40(19-15-21-71)77-51(92)31-76-68(59)110/h13-14,17-18,29,33-36,40-47,57-59,74,88H,7-12,15-16,19-28,30-32,71H2,1-6H3,(H2,72,89)(H2,73,90)(H,75,102)(H,76,110)(H,77,92)(H,78,91)(H,79,93)(H,80,104)(H,81,107)(H,82,105)(H,83,103)(H,84,106)(H,85,111)(H,86,109)(H,87,108)(H,94,95)(H,96,97)(H,98,99)(H,100,101)
• InChIKey: YBKXBKHQXMJVLC-UHFFFAOYSA-N
• XLogP: -6.33
• TPSA: 702.02 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 23
• Rotatable Bonds: 36
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1600.70
LogP ≤ 5	-6.33
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	23

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-[[18-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-31-methyl-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-[[18-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-31-methyl-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 59669498) is 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(10-methylundecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[18-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-31-methyl-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-[[18-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-31-methyl-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-[[18-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-31-methyl-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(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CO)C(=O)NC(C(C)CC(=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-[[18-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-31-methyl-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 YBKXBKHQXMJVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H105N17O26/c1-33(2)16-11-9-7-8-10-12-20-50(91)78-41(23-37-29-74-39-18-14-13-17-38(37)39)62(104)80-43(25-49(73)90)64(106)84-46(28-56(100)101)66(108)87-59-36(6)113-70(112)57(34(3)4)85-69(111)58(35(5)22-53(94)95)86-67(109)47(32-88)79-52(93)30-75-60(102)44(26-54(96)97)82-63(105)42(24-48(72)89)81-65(107)45(27-55(98)99)83-61(103)40(19-15-21-71)77-51(92)31-76-68(59)110/h13-14,17-18,29,33-36,40-47,57-59,74,88H,7-12,15-16,19-28,30-32,71H2,1-6H3,(H2,72,89)(H2,73,90)(H,75,102)(H,76,110)(H,77,92)(H,78,91)(H,79,93)(H,80,104)(H,81,107)(H,82,105)(H,83,103)(H,84,106)(H,85,111)(H,86,109)(H,87,108)(H,94,95)(H,96,97)(H,98,99)(H,100,101).

What are the key properties of 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(10-methylundecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[18-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-31-methyl-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-[[18-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-31-methyl-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 1600.70 g/mol, XLogP of -6.33, 36 rotatable bonds, 22 hydrogen bond donors, and 23 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-[[18-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-31-methyl-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 59669498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).