(3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid

C75H104N14O26 — CID 159729349

About (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid

(3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid (PubChem CID 159729349) has the molecular formula C75H104N14O26 and a molecular weight of 1617.73 g/mol. Its IUPAC name is (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid.

Molecular Properties

• Compound Name: (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid
• PubChem CID: 159729349
• Molecular Formula: C75H104N14O26
• Molecular Weight: 1617.73 g/mol
• Exact Mass: 1616.72
• IUPAC Name: (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid
• SMILES: CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)C[C@@H](COC=O)C(=O)N[C@H](C)C(=O)N[C@@H](COC=O)C(=O)NCC(=O)N[C@H](CO)C(=O)C[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C
• InChI: InChI=1S/C75H104N14O26/c1-5-6-7-8-9-10-11-22-62(98)84-53(25-44-32-79-50-20-15-13-17-46(44)50)73(110)86-52(31-61(78)97)59(95)26-43(28-66(103)104)69(106)89-67-42(4)115-75(112)54(30-57(93)47-18-12-14-19-49(47)77)87-71(108)48(40(2)24-65(101)102)29-60(96)55(35-90)85-64(100)33-80-72(109)56(37-114-39-92)88-68(105)41(3)82-70(107)45(36-113-38-91)27-58(94)51(21-16-23-76)83-63(99)34-81-74(67)111/h12-15,17-20,32,38-43,45,48,51-56,67,79,90H,5-11,16,21-31,33-37,76-77H2,1-4H3,(H2,78,97)(H,80,109)(H,81,111)(H,82,107)(H,83,99)(H,84,98)(H,85,100)(H,86,110)(H,87,108)(H,88,105)(H,89,106)(H,101,102)(H,103,104)/t40-,41-,42-,43+,45+,48+,51+,52-,53+,54+,55-,56+,67+/m1/s1
• InChIKey: AWWCNPMBTBFQFB-HYKSSHTPSA-N
• XLogP: -2.95
• TPSA: 643.93 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 26
• Rotatable Bonds: 38
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1617.73
LogP ≤ 5	-2.95
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid?

The IUPAC name of (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid (CID 159729349) is (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid.

What is the SMILES notation for (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid?

The canonical SMILES for (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid is CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)C[C@@H](COC=O)C(=O)N[C@H](C)C(=O)N[C@@H](COC=O)C(=O)NCC(=O)N[C@H](CO)C(=O)C[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C.

What is the InChIKey of (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid?

The InChIKey is AWWCNPMBTBFQFB-HYKSSHTPSA-N. The full InChI is InChI=1S/C75H104N14O26/c1-5-6-7-8-9-10-11-22-62(98)84-53(25-44-32-79-50-20-15-13-17-46(44)50)73(110)86-52(31-61(78)97)59(95)26-43(28-66(103)104)69(106)89-67-42(4)115-75(112)54(30-57(93)47-18-12-14-19-49(47)77)87-71(108)48(40(2)24-65(101)102)29-60(96)55(35-90)85-64(100)33-80-72(109)56(37-114-39-92)88-68(105)41(3)82-70(107)45(36-113-38-91)27-58(94)51(21-16-23-76)83-63(99)34-81-74(67)111/h12-15,17-20,32,38-43,45,48,51-56,67,79,90H,5-11,16,21-31,33-37,76-77H2,1-4H3,(H2,78,97)(H,80,109)(H,81,111)(H,82,107)(H,83,99)(H,84,98)(H,85,100)(H,86,110)(H,87,108)(H,88,105)(H,89,106)(H,101,102)(H,103,104)/t40-,41-,42-,43+,45+,48+,51+,52-,53+,54+,55-,56+,67+/m1/s1.

What are the key properties of (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid?

(3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid has a molecular weight of 1617.73 g/mol, XLogP of -2.95, 38 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid is sourced from PubChem (CID 159729349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).