(2S,6R)-2-amino-6-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-5-oxononanedioic acid

C34H40N10O15 — CID 135600307

IUPAC(2S,6R)-2-amino-6-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-5-oxononanedioic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)N(C(=O)CC[C@H](N)C(=O)O)[C@](CCC(=O)O)(C(=O)CC[C@H](N)C(=O)O)C(=O)OC(=O)CC[C@H](N)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C34H40N10O15/c35-18(29(52)53)5-8-21(45)34(12-11-23(47)48,32(58)59-24(49)10-7-20(37)31(56)57)44(22(46)9-6-19(36)30(54)55)28(51)15-1-3-16(4-2-15)39-13-17-14-40-26-25(41-17)27(50)43-33(38)42-26/h1-4,14,18-20,39H,5-13,35-37H2,(H,47,48)(H,52,53)(H,54,55)(H,56,57)(H3,38,40,42,43,50)/t18-,19-,20-,34+/m0/s1
InChIKeyBYLAPEVCLJECHH-NORTZESASA-N
MW828.75 g/mol
LogP-2.31
Rot. Bonds22

About (2S,6R)-2-amino-6-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-5-oxononanedioic acid

(2S,6R)-2-amino-6-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-5-oxononanedioic acid (PubChem CID 135600307) has the molecular formula C34H40N10O15 and a molecular weight of 828.75 g/mol. Its IUPAC name is (2S,6R)-2-amino-6-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-5-oxononanedioic acid.

Molecular Properties

Compound Name(2S,6R)-2-amino-6-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-5-oxononanedioic acid
PubChem CID135600307
Molecular FormulaC34H40N10O15
Molecular Weight828.75 g/mol
Exact Mass828.27
IUPAC Name(2S,6R)-2-amino-6-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-5-oxononanedioic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)N(C(=O)CC[C@H](N)C(=O)O)[C@](CCC(=O)O)(C(=O)CC[C@H](N)C(=O)O)C(=O)OC(=O)CC[C@H](N)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C34H40N10O15/c35-18(29(52)53)5-8-21(45)34(12-11-23(47)48,32(58)59-24(49)10-7-20(37)31(56)57)44(22(46)9-6-19(36)30(54)55)28(51)15-1-3-16(4-2-15)39-13-17-14-40-26-25(41-17)27(50)43-33(38)42-26/h1-4,14,18-20,39H,5-13,35-37H2,(H,47,48)(H,52,53)(H,54,55)(H,56,57)(H3,38,40,42,43,50)/t18-,19-,20-,34+/m0/s1
InChIKeyBYLAPEVCLJECHH-NORTZESASA-N
XLogP-2.31
TPSA434.66 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.75
LogP ≤ 5-2.31
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S,6R)-2-amino-6-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-5-oxononanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-amino-6-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-5-oxononanedioic acid?
The IUPAC name of (2S,6R)-2-amino-6-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-5-oxononanedioic acid (CID 135600307) is (2S,6R)-2-amino-6-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-5-oxononanedioic acid.
What is the SMILES notation for (2S,6R)-2-amino-6-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-5-oxononanedioic acid?
The canonical SMILES for (2S,6R)-2-amino-6-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-5-oxononanedioic acid is Nc1nc2ncc(CNc3ccc(C(=O)N(C(=O)CC[C@H](N)C(=O)O)[C@](CCC(=O)O)(C(=O)CC[C@H](N)C(=O)O)C(=O)OC(=O)CC[C@H](N)C(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of (2S,6R)-2-amino-6-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-5-oxononanedioic acid?
The InChIKey is BYLAPEVCLJECHH-NORTZESASA-N. The full InChI is InChI=1S/C34H40N10O15/c35-18(29(52)53)5-8-21(45)34(12-11-23(47)48,32(58)59-24(49)10-7-20(37)31(56)57)44(22(46)9-6-19(36)30(54)55)28(51)15-1-3-16(4-2-15)39-13-17-14-40-26-25(41-17)27(50)43-33(38)42-26/h1-4,14,18-20,39H,5-13,35-37H2,(H,47,48)(H,52,53)(H,54,55)(H,56,57)(H3,38,40,42,43,50)/t18-,19-,20-,34+/m0/s1.
What are the key properties of (2S,6R)-2-amino-6-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-5-oxononanedioic acid?
(2S,6R)-2-amino-6-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-5-oxononanedioic acid has a molecular weight of 828.75 g/mol, XLogP of -2.31, 22 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-amino-6-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-5-oxononanedioic acid is sourced from PubChem (CID 135600307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).