(2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-12-(2-methylpropyl)-15-[2-[[(E)-3-[2-[(1Z,4E,6E)-octa-1,4,6-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid

C47H68N8O11 — CID 164628731

IUPAC(2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-12-(2-methylpropyl)-15-[2-[[(E)-3-[2-[(1Z,4E,6E)-octa-1,4,6-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid
SMILESC/C=C/C=C/C/C=C\c1ccccc1/C=C/C(=O)NC(C)C(=O)N[C@@H]1COC(=O)[C@H]([C@H](C)C(=O)O)NC(=O)[C@H](CNC(=O)C(N)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC1=O
InChIInChI=1S/C47H68N8O11/c1-10-11-12-13-14-15-18-31-19-16-17-20-32(31)21-22-36(56)50-30(9)40(57)53-35-25-66-47(65)39(29(8)46(63)64)55-42(59)34(24-49-44(61)37(48)27(4)5)52-45(62)38(28(6)7)54-41(58)33(23-26(2)3)51-43(35)60/h10-13,15-22,26-30,33-35,37-39H,14,23-25,48H2,1-9H3,(H,49,61)(H,50,56)(H,51,60)(H,52,62)(H,53,57)(H,54,58)(H,55,59)(H,63,64)/b11-10+,13-12+,18-15-,22-21+/t29-,30?,33+,34-,35+,37?,38-,39-/m0/s1
InChIKeyIXMDUDQLVWOZFM-UBWRPFCJSA-N
MW921.11 g/mol
LogP1.24
Rot. Bonds18

About (2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-12-(2-methylpropyl)-15-[2-[[(E)-3-[2-[(1Z,4E,6E)-octa-1,4,6-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid

(2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-12-(2-methylpropyl)-15-[2-[[(E)-3-[2-[(1Z,4E,6E)-octa-1,4,6-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid (PubChem CID 164628731) has the molecular formula C47H68N8O11 and a molecular weight of 921.11 g/mol. Its IUPAC name is (2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-12-(2-methylpropyl)-15-[2-[[(E)-3-[2-[(1Z,4E,6E)-octa-1,4,6-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-12-(2-methylpropyl)-15-[2-[[(E)-3-[2-[(1Z,4E,6E)-octa-1,4,6-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid
PubChem CID164628731
Molecular FormulaC47H68N8O11
Molecular Weight921.11 g/mol
Exact Mass920.50
IUPAC Name(2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-12-(2-methylpropyl)-15-[2-[[(E)-3-[2-[(1Z,4E,6E)-octa-1,4,6-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid
SMILESC/C=C/C=C/C/C=C\c1ccccc1/C=C/C(=O)NC(C)C(=O)N[C@@H]1COC(=O)[C@H]([C@H](C)C(=O)O)NC(=O)[C@H](CNC(=O)C(N)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC1=O
InChIInChI=1S/C47H68N8O11/c1-10-11-12-13-14-15-18-31-19-16-17-20-32(31)21-22-36(56)50-30(9)40(57)53-35-25-66-47(65)39(29(8)46(63)64)55-42(59)34(24-49-44(61)37(48)27(4)5)52-45(62)38(28(6)7)54-41(58)33(23-26(2)3)51-43(35)60/h10-13,15-22,26-30,33-35,37-39H,14,23-25,48H2,1-9H3,(H,49,61)(H,50,56)(H,51,60)(H,52,62)(H,53,57)(H,54,58)(H,55,59)(H,63,64)/b11-10+,13-12+,18-15-,22-21+/t29-,30?,33+,34-,35+,37?,38-,39-/m0/s1
InChIKeyIXMDUDQLVWOZFM-UBWRPFCJSA-N
XLogP1.24
TPSA293.32 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.11
LogP ≤ 51.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-12-(2-methylpropyl)-15-[2-[[(E)-3-[2-[(1Z,4E,6E)-octa-1,4,6-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-12-(2-methylpropyl)-15-[2-[[(E)-3-[2-[(1Z,4E,6E)-octa-1,4,6-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-12-(2-methylpropyl)-15-[2-[[(E)-3-[2-[(1Z,4E,6E)-octa-1,4,6-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid (CID 164628731) is (2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-12-(2-methylpropyl)-15-[2-[[(E)-3-[2-[(1Z,4E,6E)-octa-1,4,6-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-12-(2-methylpropyl)-15-[2-[[(E)-3-[2-[(1Z,4E,6E)-octa-1,4,6-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-12-(2-methylpropyl)-15-[2-[[(E)-3-[2-[(1Z,4E,6E)-octa-1,4,6-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid is C/C=C/C=C/C/C=C\c1ccccc1/C=C/C(=O)NC(C)C(=O)N[C@@H]1COC(=O)[C@H]([C@H](C)C(=O)O)NC(=O)[C@H](CNC(=O)C(N)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC1=O.
What is the InChIKey of (2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-12-(2-methylpropyl)-15-[2-[[(E)-3-[2-[(1Z,4E,6E)-octa-1,4,6-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid?
The InChIKey is IXMDUDQLVWOZFM-UBWRPFCJSA-N. The full InChI is InChI=1S/C47H68N8O11/c1-10-11-12-13-14-15-18-31-19-16-17-20-32(31)21-22-36(56)50-30(9)40(57)53-35-25-66-47(65)39(29(8)46(63)64)55-42(59)34(24-49-44(61)37(48)27(4)5)52-45(62)38(28(6)7)54-41(58)33(23-26(2)3)51-43(35)60/h10-13,15-22,26-30,33-35,37-39H,14,23-25,48H2,1-9H3,(H,49,61)(H,50,56)(H,51,60)(H,52,62)(H,53,57)(H,54,58)(H,55,59)(H,63,64)/b11-10+,13-12+,18-15-,22-21+/t29-,30?,33+,34-,35+,37?,38-,39-/m0/s1.
What are the key properties of (2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-12-(2-methylpropyl)-15-[2-[[(E)-3-[2-[(1Z,4E,6E)-octa-1,4,6-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid?
(2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-12-(2-methylpropyl)-15-[2-[[(E)-3-[2-[(1Z,4E,6E)-octa-1,4,6-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid has a molecular weight of 921.11 g/mol, XLogP of 1.24, 18 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,6S,9S,12R,15R)-6-[[(2-amino-3-methylbutanoyl)amino]methyl]-12-(2-methylpropyl)-15-[2-[[(E)-3-[2-[(1Z,4E,6E)-octa-1,4,6-trienyl]phenyl]prop-2-enoyl]amino]propanoylamino]-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid is sourced from PubChem (CID 164628731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).