(3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-5,8,11,14,17,20,23,26,29-nonahydroxy-9,18,31-trimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]imino]-3-[[(2R)-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-hydroxy-2-(6-methylocta-2,4-dienoylamino)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-4-hydroxybutanoic acid

C71H93Cl2N17O25 — CID 163192210

About (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-5,8,11,14,17,20,23,26,29-nonahydroxy-9,18,31-trimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]imino]-3-[[(2R)-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-hydroxy-2-(6-methylocta-2,4-dienoylamino)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-4-hydroxybutanoic acid

(3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-5,8,11,14,17,20,23,26,29-nonahydroxy-9,18,31-trimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]imino]-3-[[(2R)-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-hydroxy-2-(6-methylocta-2,4-dienoylamino)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-4-hydroxybutanoic acid (PubChem CID 163192210) has the molecular formula C71H93Cl2N17O25 and a molecular weight of 1655.52 g/mol. Its IUPAC name is (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-5,8,11,14,17,20,23,26,29-nonahydroxy-9,18,31-trimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]imino]-3-[[(2R)-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-hydroxy-2-(6-methylocta-2,4-dienoylamino)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-5,8,11,14,17,20,23,26,29-nonahydroxy-9,18,31-trimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]imino]-3-[[(2R)-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-hydroxy-2-(6-methylocta-2,4-dienoylamino)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-4-hydroxybutanoic acid
• PubChem CID: 163192210
• Molecular Formula: C71H93Cl2N17O25
• Molecular Weight: 1655.52 g/mol
• Exact Mass: 1653.59
• IUPAC Name: (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-5,8,11,14,17,20,23,26,29-nonahydroxy-9,18,31-trimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]imino]-3-[[(2R)-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-hydroxy-2-(6-methylocta-2,4-dienoylamino)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-4-hydroxybutanoic acid
• SMILES: [H]/N=C(\O)C[C@@H](/N=C(\O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)C=CC=CC(C)CC)/C(O)=N/[C@@H](CC(=O)O)/C(O)=N/[C@@H]1/C(O)=N\C/C(O)=N\[C@@H](CCCN)/C(O)=N\[C@@H](CC(=O)O)/C(O)=N\[C@H](C)/C(O)=N\[C@@H](CC(=O)O)/C(O)=N\C/C(O)=N\[C@H](C)/C(O)=N\[C@@H]([C@H](C)CC(=O)O)/C(O)=N\[C@@H](CC(=O)c2ccc(Cl)cc2N)C(=O)O[C@@H]1C
• InChI: InChI=1S/C71H93Cl2N17O25/c1-7-31(2)11-8-9-13-52(93)83-44(20-36-28-77-43-22-38(73)14-16-39(36)43)66(109)85-45(24-51(76)92)67(110)87-48(27-58(102)103)68(111)90-60-35(6)115-71(114)49(23-50(91)40-17-15-37(72)21-41(40)75)88-70(113)59(32(3)19-55(96)97)89-62(105)33(4)80-53(94)29-78-63(106)46(25-56(98)99)84-61(104)34(5)81-65(108)47(26-57(100)101)86-64(107)42(12-10-18-74)82-54(95)30-79-69(60)112/h8-9,11,13-17,21-22,28,31-35,42,44-49,59-60,77H,7,10,12,18-20,23-27,29-30,74-75H2,1-6H3,(H2,76,92)(H,78,106)(H,79,112)(H,80,94)(H,81,108)(H,82,95)(H,83,93)(H,84,104)(H,85,109)(H,86,107)(H,87,110)(H,88,113)(H,89,105)(H,90,111)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t31?,32-,33-,34-,35-,42+,44+,45-,46+,47+,48+,49+,59+,60+/m1/s1
• InChIKey: FERWSKLZJQKSKR-FUUISUMSSA-N
• XLogP: 6.86
• TPSA: 724.66 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1655.52
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-5,8,11,14,17,20,23,26,29-nonahydroxy-9,18,31-trimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]imino]-3-[[(2R)-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-hydroxy-2-(6-methylocta-2,4-dienoylamino)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-4-hydroxybutanoic acid?

The IUPAC name of (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-5,8,11,14,17,20,23,26,29-nonahydroxy-9,18,31-trimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]imino]-3-[[(2R)-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-hydroxy-2-(6-methylocta-2,4-dienoylamino)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-4-hydroxybutanoic acid (CID 163192210) is (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-5,8,11,14,17,20,23,26,29-nonahydroxy-9,18,31-trimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]imino]-3-[[(2R)-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-hydroxy-2-(6-methylocta-2,4-dienoylamino)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-4-hydroxybutanoic acid.

What is the SMILES notation for (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-5,8,11,14,17,20,23,26,29-nonahydroxy-9,18,31-trimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]imino]-3-[[(2R)-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-hydroxy-2-(6-methylocta-2,4-dienoylamino)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-4-hydroxybutanoic acid?

The canonical SMILES for (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-5,8,11,14,17,20,23,26,29-nonahydroxy-9,18,31-trimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]imino]-3-[[(2R)-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-hydroxy-2-(6-methylocta-2,4-dienoylamino)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-4-hydroxybutanoic acid is [H]/N=C(\O)C[C@@H](/N=C(\O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)C=CC=CC(C)CC)/C(O)=N/[C@@H](CC(=O)O)/C(O)=N/[C@@H]1/C(O)=N\C/C(O)=N\[C@@H](CCCN)/C(O)=N\[C@@H](CC(=O)O)/C(O)=N\[C@H](C)/C(O)=N\[C@@H](CC(=O)O)/C(O)=N\C/C(O)=N\[C@H](C)/C(O)=N\[C@@H]([C@H](C)CC(=O)O)/C(O)=N\[C@@H](CC(=O)c2ccc(Cl)cc2N)C(=O)O[C@@H]1C.

What is the InChIKey of (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-5,8,11,14,17,20,23,26,29-nonahydroxy-9,18,31-trimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]imino]-3-[[(2R)-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-hydroxy-2-(6-methylocta-2,4-dienoylamino)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-4-hydroxybutanoic acid?

The InChIKey is FERWSKLZJQKSKR-FUUISUMSSA-N. The full InChI is InChI=1S/C71H93Cl2N17O25/c1-7-31(2)11-8-9-13-52(93)83-44(20-36-28-77-43-22-38(73)14-16-39(36)43)66(109)85-45(24-51(76)92)67(110)87-48(27-58(102)103)68(111)90-60-35(6)115-71(114)49(23-50(91)40-17-15-37(72)21-41(40)75)88-70(113)59(32(3)19-55(96)97)89-62(105)33(4)80-53(94)29-78-63(106)46(25-56(98)99)84-61(104)34(5)81-65(108)47(26-57(100)101)86-64(107)42(12-10-18-74)82-54(95)30-79-69(60)112/h8-9,11,13-17,21-22,28,31-35,42,44-49,59-60,77H,7,10,12,18-20,23-27,29-30,74-75H2,1-6H3,(H2,76,92)(H,78,106)(H,79,112)(H,80,94)(H,81,108)(H,82,95)(H,83,93)(H,84,104)(H,85,109)(H,86,107)(H,87,110)(H,88,113)(H,89,105)(H,90,111)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t31?,32-,33-,34-,35-,42+,44+,45-,46+,47+,48+,49+,59+,60+/m1/s1.

What are the key properties of (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-5,8,11,14,17,20,23,26,29-nonahydroxy-9,18,31-trimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]imino]-3-[[(2R)-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-hydroxy-2-(6-methylocta-2,4-dienoylamino)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-4-hydroxybutanoic acid?

(3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-5,8,11,14,17,20,23,26,29-nonahydroxy-9,18,31-trimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]imino]-3-[[(2R)-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-hydroxy-2-(6-methylocta-2,4-dienoylamino)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-4-hydroxybutanoic acid has a molecular weight of 1655.52 g/mol, XLogP of 6.86, 30 rotatable bonds, 22 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-5,8,11,14,17,20,23,26,29-nonahydroxy-9,18,31-trimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]imino]-3-[[(2R)-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-hydroxy-2-(6-methylocta-2,4-dienoylamino)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 163192210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).