(3S)-3-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid

C70H92N16O29 — CID 71470095

About (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-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)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid (PubChem CID 71470095) has the molecular formula C70H92N16O29 and a molecular weight of 1621.59 g/mol. Its IUPAC name is (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-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)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
• PubChem CID: 71470095
• Molecular Formula: C70H92N16O29
• Molecular Weight: 1621.59 g/mol
• Exact Mass: 1620.62
• IUPAC Name: (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
• SMILES: COc1ccc(C[C@H](N)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]2C(=O)NCC(=O)N[C@@H](CCCNC(=O)OCc3ccccc3)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](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c3ccccc3N)C(=O)O[C@@H]2C)cc1OC
• InChI: InChI=1S/C70H92N16O29/c1-32(20-53(92)93)57-68(109)84-45(23-47(88)37-14-9-10-15-38(37)71)69(110)115-34(3)58(86-65(106)44(27-56(98)99)83-64(105)41(24-50(73)89)81-60(101)39(72)21-36-17-18-48(112-4)49(22-36)113-5)67(108)76-29-51(90)78-40(16-11-19-74-70(111)114-31-35-12-7-6-8-13-35)62(103)82-43(26-55(96)97)63(104)77-33(2)59(100)80-42(25-54(94)95)61(102)75-28-52(91)79-46(30-87)66(107)85-57/h6-10,12-15,17-18,22,32-34,39-46,57-58,87H,11,16,19-21,23-31,71-72H2,1-5H3,(H2,73,89)(H,74,111)(H,75,102)(H,76,108)(H,77,104)(H,78,90)(H,79,91)(H,80,100)(H,81,101)(H,82,103)(H,83,105)(H,84,109)(H,85,107)(H,86,106)(H,92,93)(H,94,95)(H,96,97)(H,98,99)/t32-,33-,34-,39+,40+,41-,42+,43+,44+,45+,46-,57+,58+/m1/s1
• InChIKey: HFEILAODBIMHDB-YBDXMXRBSA-N
• XLogP: -7.42
• TPSA: 713.92 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 27
• Rotatable Bonds: 31
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1621.59
LogP ≤ 5	-7.42
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-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)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid (CID 71470095) is (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-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)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-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)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid is COc1ccc(C[C@H](N)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]2C(=O)NCC(=O)N[C@@H](CCCNC(=O)OCc3ccccc3)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](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c3ccccc3N)C(=O)O[C@@H]2C)cc1OC.

What is the InChIKey of (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The InChIKey is HFEILAODBIMHDB-YBDXMXRBSA-N. The full InChI is InChI=1S/C70H92N16O29/c1-32(20-53(92)93)57-68(109)84-45(23-47(88)37-14-9-10-15-38(37)71)69(110)115-34(3)58(86-65(106)44(27-56(98)99)83-64(105)41(24-50(73)89)81-60(101)39(72)21-36-17-18-48(112-4)49(22-36)113-5)67(108)76-29-51(90)78-40(16-11-19-74-70(111)114-31-35-12-7-6-8-13-35)62(103)82-43(26-55(96)97)63(104)77-33(2)59(100)80-42(25-54(94)95)61(102)75-28-52(91)79-46(30-87)66(107)85-57/h6-10,12-15,17-18,22,32-34,39-46,57-58,87H,11,16,19-21,23-31,71-72H2,1-5H3,(H2,73,89)(H,74,111)(H,75,102)(H,76,108)(H,77,104)(H,78,90)(H,79,91)(H,80,100)(H,81,101)(H,82,103)(H,83,105)(H,84,109)(H,85,107)(H,86,106)(H,92,93)(H,94,95)(H,96,97)(H,98,99)/t32-,33-,34-,39+,40+,41-,42+,43+,44+,45+,46-,57+,58+/m1/s1.

What are the key properties of (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-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)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid has a molecular weight of 1621.59 g/mol, XLogP of -7.42, 31 rotatable bonds, 21 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71470095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).