(3R)-3-[[2-[[4-[4-(aminomethyl)phenyl]-2-oxobutyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid;(3R)-4-oxo-3-[(16-oxo-25-oxa-3,9,14-triazapentacyclo[17.2.2.12,5.14,8.011,24]pentacosa-1(22),2,4,6,8(24),10,19(23),20-octaene-13-carbonyl)amino]butanoic acid

C52H54N8O12 — CID 90693055

IUPAC(3R)-3-[[2-[[4-[4-(aminomethyl)phenyl]-2-oxobutyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid;(3R)-4-oxo-3-[(16-oxo-25-oxa-3,9,14-triazapentacyclo[17.2.2.12,5.14,8.011,24]pentacosa-1(22),2,4,6,8(24),10,19(23),20-octaene-13-carbonyl)amino]butanoic acid
SMILESNCc1ccc(CCC(=O)CNC(Cc2c[nH]c3ccc(O)cc23)C(=O)N[C@@H](C=O)CC(=O)O)cc1.O=C[C@@H](CC(=O)O)NC(=O)C1Cc2c[nH]c3ccc4oc(nc4c23)-c2ccc(cc2)CCC(=O)CN1
InChIInChI=1S/C26H24N4O6.C26H30N4O6/c31-13-17(10-22(33)34)29-25(35)20-9-16-11-27-19-7-8-21-24(23(16)19)30-26(36-21)15-4-1-14(2-5-15)3-6-18(32)12-28-20;27-12-17-3-1-16(2-4-17)5-6-21(33)14-29-24(26(36)30-19(15-31)10-25(34)35)9-18-13-28-23-8-7-20(32)11-22(18)23/h1-2,4-5,7-8,11,13,17,20,27-28H,3,6,9-10,12H2,(H,29,35)(H,33,34);1-4,7-8,11,13,15,19,24,28-29,32H,5-6,9-10,12,14,27H2,(H,30,36)(H,34,35)/t17-,20?;19-,24?/m11/s1
InChIKeyVCWJAYXLPWTBMI-DDYKXTMTSA-N
MW983.05 g/mol
LogP3.34
Rot. Bonds19

About (3R)-3-[[2-[[4-[4-(aminomethyl)phenyl]-2-oxobutyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid;(3R)-4-oxo-3-[(16-oxo-25-oxa-3,9,14-triazapentacyclo[17.2.2.12,5.14,8.011,24]pentacosa-1(22),2,4,6,8(24),10,19(23),20-octaene-13-carbonyl)amino]butanoic acid

(3R)-3-[[2-[[4-[4-(aminomethyl)phenyl]-2-oxobutyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid;(3R)-4-oxo-3-[(16-oxo-25-oxa-3,9,14-triazapentacyclo[17.2.2.12,5.14,8.011,24]pentacosa-1(22),2,4,6,8(24),10,19(23),20-octaene-13-carbonyl)amino]butanoic acid (PubChem CID 90693055) has the molecular formula C52H54N8O12 and a molecular weight of 983.05 g/mol. Its IUPAC name is (3R)-3-[[2-[[4-[4-(aminomethyl)phenyl]-2-oxobutyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid;(3R)-4-oxo-3-[(16-oxo-25-oxa-3,9,14-triazapentacyclo[17.2.2.12,5.14,8.011,24]pentacosa-1(22),2,4,6,8(24),10,19(23),20-octaene-13-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[[4-[4-(aminomethyl)phenyl]-2-oxobutyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid;(3R)-4-oxo-3-[(16-oxo-25-oxa-3,9,14-triazapentacyclo[17.2.2.12,5.14,8.011,24]pentacosa-1(22),2,4,6,8(24),10,19(23),20-octaene-13-carbonyl)amino]butanoic acid
PubChem CID90693055
Molecular FormulaC52H54N8O12
Molecular Weight983.05 g/mol
Exact Mass982.39
IUPAC Name(3R)-3-[[2-[[4-[4-(aminomethyl)phenyl]-2-oxobutyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid;(3R)-4-oxo-3-[(16-oxo-25-oxa-3,9,14-triazapentacyclo[17.2.2.12,5.14,8.011,24]pentacosa-1(22),2,4,6,8(24),10,19(23),20-octaene-13-carbonyl)amino]butanoic acid
SMILESNCc1ccc(CCC(=O)CNC(Cc2c[nH]c3ccc(O)cc23)C(=O)N[C@@H](C=O)CC(=O)O)cc1.O=C[C@@H](CC(=O)O)NC(=O)C1Cc2c[nH]c3ccc4oc(nc4c23)-c2ccc(cc2)CCC(=O)CN1
InChIInChI=1S/C26H24N4O6.C26H30N4O6/c31-13-17(10-22(33)34)29-25(35)20-9-16-11-27-19-7-8-21-24(23(16)19)30-26(36-21)15-4-1-14(2-5-15)3-6-18(32)12-28-20;27-12-17-3-1-16(2-4-17)5-6-21(33)14-29-24(26(36)30-19(15-31)10-25(34)35)9-18-13-28-23-8-7-20(32)11-22(18)23/h1-2,4-5,7-8,11,13,17,20,27-28H,3,6,9-10,12H2,(H,29,35)(H,33,34);1-4,7-8,11,13,15,19,24,28-29,32H,5-6,9-10,12,14,27H2,(H,30,36)(H,34,35)/t17-,20?;19-,24?/m11/s1
InChIKeyVCWJAYXLPWTBMI-DDYKXTMTSA-N
XLogP3.34
TPSA329.00 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.05
LogP ≤ 53.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3R)-3-[[2-[[4-[4-(aminomethyl)phenyl]-2-oxobutyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid;(3R)-4-oxo-3-[(16-oxo-25-oxa-3,9,14-triazapentacyclo[17.2.2.12,5.14,8.011,24]pentacosa-1(22),2,4,6,8(24),10,19(23),20-octaene-13-carbonyl)amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[[4-[4-(aminomethyl)phenyl]-2-oxobutyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid;(3R)-4-oxo-3-[(16-oxo-25-oxa-3,9,14-triazapentacyclo[17.2.2.12,5.14,8.011,24]pentacosa-1(22),2,4,6,8(24),10,19(23),20-octaene-13-carbonyl)amino]butanoic acid?
The IUPAC name of (3R)-3-[[2-[[4-[4-(aminomethyl)phenyl]-2-oxobutyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid;(3R)-4-oxo-3-[(16-oxo-25-oxa-3,9,14-triazapentacyclo[17.2.2.12,5.14,8.011,24]pentacosa-1(22),2,4,6,8(24),10,19(23),20-octaene-13-carbonyl)amino]butanoic acid (CID 90693055) is (3R)-3-[[2-[[4-[4-(aminomethyl)phenyl]-2-oxobutyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid;(3R)-4-oxo-3-[(16-oxo-25-oxa-3,9,14-triazapentacyclo[17.2.2.12,5.14,8.011,24]pentacosa-1(22),2,4,6,8(24),10,19(23),20-octaene-13-carbonyl)amino]butanoic acid.
What is the SMILES notation for (3R)-3-[[2-[[4-[4-(aminomethyl)phenyl]-2-oxobutyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid;(3R)-4-oxo-3-[(16-oxo-25-oxa-3,9,14-triazapentacyclo[17.2.2.12,5.14,8.011,24]pentacosa-1(22),2,4,6,8(24),10,19(23),20-octaene-13-carbonyl)amino]butanoic acid?
The canonical SMILES for (3R)-3-[[2-[[4-[4-(aminomethyl)phenyl]-2-oxobutyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid;(3R)-4-oxo-3-[(16-oxo-25-oxa-3,9,14-triazapentacyclo[17.2.2.12,5.14,8.011,24]pentacosa-1(22),2,4,6,8(24),10,19(23),20-octaene-13-carbonyl)amino]butanoic acid is NCc1ccc(CCC(=O)CNC(Cc2c[nH]c3ccc(O)cc23)C(=O)N[C@@H](C=O)CC(=O)O)cc1.O=C[C@@H](CC(=O)O)NC(=O)C1Cc2c[nH]c3ccc4oc(nc4c23)-c2ccc(cc2)CCC(=O)CN1.
What is the InChIKey of (3R)-3-[[2-[[4-[4-(aminomethyl)phenyl]-2-oxobutyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid;(3R)-4-oxo-3-[(16-oxo-25-oxa-3,9,14-triazapentacyclo[17.2.2.12,5.14,8.011,24]pentacosa-1(22),2,4,6,8(24),10,19(23),20-octaene-13-carbonyl)amino]butanoic acid?
The InChIKey is VCWJAYXLPWTBMI-DDYKXTMTSA-N. The full InChI is InChI=1S/C26H24N4O6.C26H30N4O6/c31-13-17(10-22(33)34)29-25(35)20-9-16-11-27-19-7-8-21-24(23(16)19)30-26(36-21)15-4-1-14(2-5-15)3-6-18(32)12-28-20;27-12-17-3-1-16(2-4-17)5-6-21(33)14-29-24(26(36)30-19(15-31)10-25(34)35)9-18-13-28-23-8-7-20(32)11-22(18)23/h1-2,4-5,7-8,11,13,17,20,27-28H,3,6,9-10,12H2,(H,29,35)(H,33,34);1-4,7-8,11,13,15,19,24,28-29,32H,5-6,9-10,12,14,27H2,(H,30,36)(H,34,35)/t17-,20?;19-,24?/m11/s1.
What are the key properties of (3R)-3-[[2-[[4-[4-(aminomethyl)phenyl]-2-oxobutyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid;(3R)-4-oxo-3-[(16-oxo-25-oxa-3,9,14-triazapentacyclo[17.2.2.12,5.14,8.011,24]pentacosa-1(22),2,4,6,8(24),10,19(23),20-octaene-13-carbonyl)amino]butanoic acid?
(3R)-3-[[2-[[4-[4-(aminomethyl)phenyl]-2-oxobutyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid;(3R)-4-oxo-3-[(16-oxo-25-oxa-3,9,14-triazapentacyclo[17.2.2.12,5.14,8.011,24]pentacosa-1(22),2,4,6,8(24),10,19(23),20-octaene-13-carbonyl)amino]butanoic acid has a molecular weight of 983.05 g/mol, XLogP of 3.34, 19 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[[4-[4-(aminomethyl)phenyl]-2-oxobutyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid;(3R)-4-oxo-3-[(16-oxo-25-oxa-3,9,14-triazapentacyclo[17.2.2.12,5.14,8.011,24]pentacosa-1(22),2,4,6,8(24),10,19(23),20-octaene-13-carbonyl)amino]butanoic acid is sourced from PubChem (CID 90693055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).