3-[(3S,6R,9R,12R,15S,18R,21S,24R,30S,33R,36S,40R)-12,33-bis(2-amino-2-oxoethyl)-6-(3-aminopropyl)-24-benzyl-18-[3-(diaminomethylideneamino)propyl]-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-4,25-dimethyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclotetracont-15-yl]propanoic acid

C74H113N19O20 — CID 162643824

About 3-[(3S,6R,9R,12R,15S,18R,21S,24R,30S,33R,36S,40R)-12,33-bis(2-amino-2-oxoethyl)-6-(3-aminopropyl)-24-benzyl-18-[3-(diaminomethylideneamino)propyl]-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-4,25-dimethyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclotetracont-15-yl]propanoic acid

3-[(3S,6R,9R,12R,15S,18R,21S,24R,30S,33R,36S,40R)-12,33-bis(2-amino-2-oxoethyl)-6-(3-aminopropyl)-24-benzyl-18-[3-(diaminomethylideneamino)propyl]-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-4,25-dimethyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclotetracont-15-yl]propanoic acid (PubChem CID 162643824) has the molecular formula C74H113N19O20 and a molecular weight of 1588.83 g/mol. Its IUPAC name is 3-[(3S,6R,9R,12R,15S,18R,21S,24R,30S,33R,36S,40R)-12,33-bis(2-amino-2-oxoethyl)-6-(3-aminopropyl)-24-benzyl-18-[3-(diaminomethylideneamino)propyl]-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-4,25-dimethyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclotetracont-15-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6R,9R,12R,15S,18R,21S,24R,30S,33R,36S,40R)-12,33-bis(2-amino-2-oxoethyl)-6-(3-aminopropyl)-24-benzyl-18-[3-(diaminomethylideneamino)propyl]-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-4,25-dimethyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclotetracont-15-yl]propanoic acid
• PubChem CID: 162643824
• Molecular Formula: C74H113N19O20
• Molecular Weight: 1588.83 g/mol
• Exact Mass: 1587.84
• IUPAC Name: 3-[(3S,6R,9R,12R,15S,18R,21S,24R,30S,33R,36S,40R)-12,33-bis(2-amino-2-oxoethyl)-6-(3-aminopropyl)-24-benzyl-18-[3-(diaminomethylideneamino)propyl]-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-4,25-dimethyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclotetracont-15-yl]propanoic acid
• SMILES: CC(C)CCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C(C)C)C(=O)O1
• InChI: InChI=1S/C74H113N19O20/c1-39(2)17-14-20-44-32-59(98)83-55(38-95)70(109)89-53(34-58(77)97)69(108)91-54(37-94)63(102)82-36-60(99)92(7)56(30-42-18-10-9-11-19-42)71(110)90-50(29-40(3)4)66(105)84-47(24-16-28-80-74(78)79)64(103)85-48(25-26-61(100)101)65(104)88-52(33-57(76)96)68(107)87-51(31-43-35-81-46-22-13-12-21-45(43)46)67(106)86-49(23-15-27-75)72(111)93(8)62(41(5)6)73(112)113-44/h9-13,18-19,21-22,35,39-41,44,47-56,62,81,94-95H,14-17,20,23-34,36-38,75H2,1-8H3,(H2,76,96)(H2,77,97)(H,82,102)(H,83,98)(H,84,105)(H,85,103)(H,86,106)(H,87,107)(H,88,104)(H,89,109)(H,90,110)(H,91,108)(H,100,101)(H4,78,79,80)/t44-,47-,48+,49-,50+,51-,52-,53-,54+,55+,56-,62+/m1/s1
• InChIKey: LCBMRIQSUHLBBB-JYKOKNJMSA-N
• XLogP: -4.68
• TPSA: 628.07 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1588.83
LogP ≤ 5	-4.68
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

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 3-[(3S,6R,9R,12R,15S,18R,21S,24R,30S,33R,36S,40R)-12,33-bis(2-amino-2-oxoethyl)-6-(3-aminopropyl)-24-benzyl-18-[3-(diaminomethylideneamino)propyl]-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-4,25-dimethyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclotetracont-15-yl]propanoic acid?

The IUPAC name of 3-[(3S,6R,9R,12R,15S,18R,21S,24R,30S,33R,36S,40R)-12,33-bis(2-amino-2-oxoethyl)-6-(3-aminopropyl)-24-benzyl-18-[3-(diaminomethylideneamino)propyl]-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-4,25-dimethyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclotetracont-15-yl]propanoic acid (CID 162643824) is 3-[(3S,6R,9R,12R,15S,18R,21S,24R,30S,33R,36S,40R)-12,33-bis(2-amino-2-oxoethyl)-6-(3-aminopropyl)-24-benzyl-18-[3-(diaminomethylideneamino)propyl]-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-4,25-dimethyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclotetracont-15-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6R,9R,12R,15S,18R,21S,24R,30S,33R,36S,40R)-12,33-bis(2-amino-2-oxoethyl)-6-(3-aminopropyl)-24-benzyl-18-[3-(diaminomethylideneamino)propyl]-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-4,25-dimethyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclotetracont-15-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6R,9R,12R,15S,18R,21S,24R,30S,33R,36S,40R)-12,33-bis(2-amino-2-oxoethyl)-6-(3-aminopropyl)-24-benzyl-18-[3-(diaminomethylideneamino)propyl]-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-4,25-dimethyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclotetracont-15-yl]propanoic acid is CC(C)CCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C(C)C)C(=O)O1.

What is the InChIKey of 3-[(3S,6R,9R,12R,15S,18R,21S,24R,30S,33R,36S,40R)-12,33-bis(2-amino-2-oxoethyl)-6-(3-aminopropyl)-24-benzyl-18-[3-(diaminomethylideneamino)propyl]-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-4,25-dimethyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclotetracont-15-yl]propanoic acid?

The InChIKey is LCBMRIQSUHLBBB-JYKOKNJMSA-N. The full InChI is InChI=1S/C74H113N19O20/c1-39(2)17-14-20-44-32-59(98)83-55(38-95)70(109)89-53(34-58(77)97)69(108)91-54(37-94)63(102)82-36-60(99)92(7)56(30-42-18-10-9-11-19-42)71(110)90-50(29-40(3)4)66(105)84-47(24-16-28-80-74(78)79)64(103)85-48(25-26-61(100)101)65(104)88-52(33-57(76)96)68(107)87-51(31-43-35-81-46-22-13-12-21-45(43)46)67(106)86-49(23-15-27-75)72(111)93(8)62(41(5)6)73(112)113-44/h9-13,18-19,21-22,35,39-41,44,47-56,62,81,94-95H,14-17,20,23-34,36-38,75H2,1-8H3,(H2,76,96)(H2,77,97)(H,82,102)(H,83,98)(H,84,105)(H,85,103)(H,86,106)(H,87,107)(H,88,104)(H,89,109)(H,90,110)(H,91,108)(H,100,101)(H4,78,79,80)/t44-,47-,48+,49-,50+,51-,52-,53-,54+,55+,56-,62+/m1/s1.

What are the key properties of 3-[(3S,6R,9R,12R,15S,18R,21S,24R,30S,33R,36S,40R)-12,33-bis(2-amino-2-oxoethyl)-6-(3-aminopropyl)-24-benzyl-18-[3-(diaminomethylideneamino)propyl]-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-4,25-dimethyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclotetracont-15-yl]propanoic acid?

3-[(3S,6R,9R,12R,15S,18R,21S,24R,30S,33R,36S,40R)-12,33-bis(2-amino-2-oxoethyl)-6-(3-aminopropyl)-24-benzyl-18-[3-(diaminomethylideneamino)propyl]-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-4,25-dimethyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclotetracont-15-yl]propanoic acid has a molecular weight of 1588.83 g/mol, XLogP of -4.68, 27 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6R,9R,12R,15S,18R,21S,24R,30S,33R,36S,40R)-12,33-bis(2-amino-2-oxoethyl)-6-(3-aminopropyl)-24-benzyl-18-[3-(diaminomethylideneamino)propyl]-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-4,25-dimethyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclotetracont-15-yl]propanoic acid is sourced from PubChem (CID 162643824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).