(3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-9-(2-hydroxy-2-iminoethyl)-18,31-dimethyl-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)-1,4-dihydroxy-2-[[(2S)-1-hydroxy-2-[(1-hydroxy-8-methyldecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino]-4-iminobutylidene]amino]-4-hydroxybutanoic acid

C74H104N18O26 — CID 163192183

About (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-9-(2-hydroxy-2-iminoethyl)-18,31-dimethyl-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)-1,4-dihydroxy-2-[[(2S)-1-hydroxy-2-[(1-hydroxy-8-methyldecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino]-4-iminobutylidene]amino]-4-hydroxybutanoic acid

(3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-9-(2-hydroxy-2-iminoethyl)-18,31-dimethyl-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)-1,4-dihydroxy-2-[[(2S)-1-hydroxy-2-[(1-hydroxy-8-methyldecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino]-4-iminobutylidene]amino]-4-hydroxybutanoic acid (PubChem CID 163192183) has the molecular formula C74H104N18O26 and a molecular weight of 1661.75 g/mol. Its IUPAC name is (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-9-(2-hydroxy-2-iminoethyl)-18,31-dimethyl-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)-1,4-dihydroxy-2-[[(2S)-1-hydroxy-2-[(1-hydroxy-8-methyldecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino]-4-iminobutylidene]amino]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-9-(2-hydroxy-2-iminoethyl)-18,31-dimethyl-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)-1,4-dihydroxy-2-[[(2S)-1-hydroxy-2-[(1-hydroxy-8-methyldecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino]-4-iminobutylidene]amino]-4-hydroxybutanoic acid
• PubChem CID: 163192183
• Molecular Formula: C74H104N18O26
• Molecular Weight: 1661.75 g/mol
• Exact Mass: 1660.74
• IUPAC Name: (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-9-(2-hydroxy-2-iminoethyl)-18,31-dimethyl-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)-1,4-dihydroxy-2-[[(2S)-1-hydroxy-2-[(1-hydroxy-8-methyldecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino]-4-iminobutylidene]amino]-4-hydroxybutanoic acid
• SMILES: [H]/N=C(\O)C[C@@H](/N=C(\O)[C@H](Cc1c[nH]c2ccccc12)/N=C(\O)CCCCCCC(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/[H])/C(O)=N\[C@@H](C(C)CC(=O)O)/C(O)=N\[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@H]1C
• InChI: InChI=1S/C74H104N18O26/c1-6-35(2)16-9-7-8-10-22-55(96)84-45(25-39-32-79-43-20-14-12-17-40(39)43)68(111)87-47(28-54(78)95)69(112)89-50(31-61(105)106)71(114)92-63-38(5)118-74(117)51(26-52(93)41-18-11-13-19-42(41)76)90-73(116)62(36(3)24-58(99)100)91-70(113)46(27-53(77)94)85-57(98)33-80-65(108)48(29-59(101)102)86-64(107)37(4)82-67(110)49(30-60(103)104)88-66(109)44(21-15-23-75)83-56(97)34-81-72(63)115/h11-14,17-20,32,35-38,44-51,62-63,79H,6-10,15-16,21-31,33-34,75-76H2,1-5H3,(H2,77,94)(H2,78,95)(H,80,108)(H,81,115)(H,82,110)(H,83,97)(H,84,96)(H,85,98)(H,86,107)(H,87,111)(H,88,109)(H,89,112)(H,90,116)(H,91,113)(H,92,114)(H,99,100)(H,101,102)(H,103,104)(H,105,106)/t35?,36?,37-,38+,44+,45+,46-,47-,48+,49+,50+,51+,62+,63+/m1/s1
• InChIKey: YWQYYJJPLVGCSY-WPOLFSPWSA-N
• XLogP: 7.53
• TPSA: 772.23 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1661.75
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-9-(2-hydroxy-2-iminoethyl)-18,31-dimethyl-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)-1,4-dihydroxy-2-[[(2S)-1-hydroxy-2-[(1-hydroxy-8-methyldecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino]-4-iminobutylidene]amino]-4-hydroxybutanoic acid?

The IUPAC name of (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-9-(2-hydroxy-2-iminoethyl)-18,31-dimethyl-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)-1,4-dihydroxy-2-[[(2S)-1-hydroxy-2-[(1-hydroxy-8-methyldecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino]-4-iminobutylidene]amino]-4-hydroxybutanoic acid (CID 163192183) is (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-9-(2-hydroxy-2-iminoethyl)-18,31-dimethyl-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)-1,4-dihydroxy-2-[[(2S)-1-hydroxy-2-[(1-hydroxy-8-methyldecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino]-4-iminobutylidene]amino]-4-hydroxybutanoic acid.

What is the SMILES notation for (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-9-(2-hydroxy-2-iminoethyl)-18,31-dimethyl-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)-1,4-dihydroxy-2-[[(2S)-1-hydroxy-2-[(1-hydroxy-8-methyldecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino]-4-iminobutylidene]amino]-4-hydroxybutanoic acid?

The canonical SMILES for (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-9-(2-hydroxy-2-iminoethyl)-18,31-dimethyl-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)-1,4-dihydroxy-2-[[(2S)-1-hydroxy-2-[(1-hydroxy-8-methyldecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino]-4-iminobutylidene]amino]-4-hydroxybutanoic acid is [H]/N=C(\O)C[C@@H](/N=C(\O)[C@H](Cc1c[nH]c2ccccc12)/N=C(\O)CCCCCCC(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/[H])/C(O)=N\[C@@H](C(C)CC(=O)O)/C(O)=N\[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@H]1C.

What is the InChIKey of (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-9-(2-hydroxy-2-iminoethyl)-18,31-dimethyl-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)-1,4-dihydroxy-2-[[(2S)-1-hydroxy-2-[(1-hydroxy-8-methyldecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino]-4-iminobutylidene]amino]-4-hydroxybutanoic acid?

The InChIKey is YWQYYJJPLVGCSY-WPOLFSPWSA-N. The full InChI is InChI=1S/C74H104N18O26/c1-6-35(2)16-9-7-8-10-22-55(96)84-45(25-39-32-79-43-20-14-12-17-40(39)43)68(111)87-47(28-54(78)95)69(112)89-50(31-61(105)106)71(114)92-63-38(5)118-74(117)51(26-52(93)41-18-11-13-19-42(41)76)90-73(116)62(36(3)24-58(99)100)91-70(113)46(27-53(77)94)85-57(98)33-80-65(108)48(29-59(101)102)86-64(107)37(4)82-67(110)49(30-60(103)104)88-66(109)44(21-15-23-75)83-56(97)34-81-72(63)115/h11-14,17-20,32,35-38,44-51,62-63,79H,6-10,15-16,21-31,33-34,75-76H2,1-5H3,(H2,77,94)(H2,78,95)(H,80,108)(H,81,115)(H,82,110)(H,83,97)(H,84,96)(H,85,98)(H,86,107)(H,87,111)(H,88,109)(H,89,112)(H,90,116)(H,91,113)(H,92,114)(H,99,100)(H,101,102)(H,103,104)(H,105,106)/t35?,36?,37-,38+,44+,45+,46-,47-,48+,49+,50+,51+,62+,63+/m1/s1.

What are the key properties of (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-9-(2-hydroxy-2-iminoethyl)-18,31-dimethyl-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)-1,4-dihydroxy-2-[[(2S)-1-hydroxy-2-[(1-hydroxy-8-methyldecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino]-4-iminobutylidene]amino]-4-hydroxybutanoic acid?

(3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-9-(2-hydroxy-2-iminoethyl)-18,31-dimethyl-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)-1,4-dihydroxy-2-[[(2S)-1-hydroxy-2-[(1-hydroxy-8-methyldecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino]-4-iminobutylidene]amino]-4-hydroxybutanoic acid has a molecular weight of 1661.75 g/mol, XLogP of 7.53, 36 rotatable bonds, 24 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-9-(2-hydroxy-2-iminoethyl)-18,31-dimethyl-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)-1,4-dihydroxy-2-[[(2S)-1-hydroxy-2-[(1-hydroxy-8-methyldecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino]-4-iminobutylidene]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 163192183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).