(3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2E,4E,6S)-6-methylocta-2,4-dienoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-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]-9,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid

C71H93Cl2N17O25 — CID 162816224

About (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2E,4E,6S)-6-methylocta-2,4-dienoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-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]-9,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2E,4E,6S)-6-methylocta-2,4-dienoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-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]-9,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid (PubChem CID 162816224) has the molecular formula C71H93Cl2N17O25 and a molecular weight of 1655.52 g/mol. Its IUPAC name is (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2E,4E,6S)-6-methylocta-2,4-dienoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-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]-9,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2E,4E,6S)-6-methylocta-2,4-dienoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-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]-9,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
• PubChem CID: 162816224
• Molecular Formula: C71H93Cl2N17O25
• Molecular Weight: 1655.52 g/mol
• Exact Mass: 1653.59
• IUPAC Name: (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2E,4E,6S)-6-methylocta-2,4-dienoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-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]-9,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)/C=C/C=C/C(=O)N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=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)NCC(=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)/b11-8+,13-9+/t31-,32+,33+,34+,35+,42-,44-,45+,46-,47-,48-,49-,59-,60-/m0/s1
• InChIKey: FERWSKLZJQKSKR-FGVOFECZSA-N
• XLogP: -4.27
• TPSA: 681.79 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1655.52
LogP ≤ 5	-4.27
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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)-3-[[(2R)-4-amino-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2E,4E,6S)-6-methylocta-2,4-dienoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-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]-9,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2E,4E,6S)-6-methylocta-2,4-dienoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-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]-9,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid (CID 162816224) is (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2E,4E,6S)-6-methylocta-2,4-dienoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-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]-9,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2E,4E,6S)-6-methylocta-2,4-dienoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-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]-9,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2E,4E,6S)-6-methylocta-2,4-dienoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-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]-9,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid is CC[C@H](C)/C=C/C=C/C(=O)N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=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)NCC(=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)-3-[[(2R)-4-amino-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2E,4E,6S)-6-methylocta-2,4-dienoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-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]-9,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The InChIKey is FERWSKLZJQKSKR-FGVOFECZSA-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)/b11-8+,13-9+/t31-,32+,33+,34+,35+,42-,44-,45+,46-,47-,48-,49-,59-,60-/m0/s1.

What are the key properties of (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2E,4E,6S)-6-methylocta-2,4-dienoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-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]-9,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2E,4E,6S)-6-methylocta-2,4-dienoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-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]-9,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid has a molecular weight of 1655.52 g/mol, XLogP of -4.27, 30 rotatable bonds, 21 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[[(2E,4E,6S)-6-methylocta-2,4-dienoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-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]-9,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 162816224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).