(3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-[[(2S)-2-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(2S)-2-amino-4-carboxybutanoyl]oxycarbonyl-4,8-dioxoundecane-1,5,11-tricarboxylic acid

C54H68N14O27 — CID 136948344

IUPAC(3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-[[(2S)-2-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(2S)-2-amino-4-carboxybutanoyl]oxycarbonyl-4,8-dioxoundecane-1,5,11-tricarboxylic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)N(C(=O)[C@@H](N)CCC(=O)O)C(C(=O)OC(=O)[C@@H](N)CCC(=O)O)(C(=O)[C@@H](N)CCC(=O)O)C(C(=O)[C@@H](N)CCC(=O)O)(C(=O)[C@@H](N)CCC(=O)O)C(C(=O)O)(C(=O)[C@@H](N)CCC(=O)O)C(=O)[C@@H](N)CCC(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C54H68N14O27/c55-24(5-12-31(69)70)39(83)52(49(92)93,40(84)25(56)6-13-32(71)72)53(41(85)26(57)7-14-33(73)74,42(86)27(58)8-15-34(75)76)54(43(87)28(59)9-16-35(77)78,50(94)95-48(91)30(61)11-18-37(81)82)68(47(90)29(60)10-17-36(79)80)46(89)21-1-3-22(4-2-21)63-19-23-20-64-44-38(65-23)45(88)67-51(62)66-44/h1-4,20,24-30,63H,5-19,55-61H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,92,93)(H3,62,64,66,67,88)/t24-,25-,26-,27-,28-,29-,30-,54?/m0/s1
InChIKeyKNLHIYYNBQALAI-IMYKNWLQSA-N
MW1345.21 g/mol
LogP-6.07
Rot. Bonds42

About (3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-[[(2S)-2-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(2S)-2-amino-4-carboxybutanoyl]oxycarbonyl-4,8-dioxoundecane-1,5,11-tricarboxylic acid

(3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-[[(2S)-2-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(2S)-2-amino-4-carboxybutanoyl]oxycarbonyl-4,8-dioxoundecane-1,5,11-tricarboxylic acid (PubChem CID 136948344) has the molecular formula C54H68N14O27 and a molecular weight of 1345.21 g/mol. Its IUPAC name is (3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-[[(2S)-2-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(2S)-2-amino-4-carboxybutanoyl]oxycarbonyl-4,8-dioxoundecane-1,5,11-tricarboxylic acid.

Molecular Properties

Compound Name(3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-[[(2S)-2-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(2S)-2-amino-4-carboxybutanoyl]oxycarbonyl-4,8-dioxoundecane-1,5,11-tricarboxylic acid
PubChem CID136948344
Molecular FormulaC54H68N14O27
Molecular Weight1345.21 g/mol
Exact Mass1344.44
IUPAC Name(3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-[[(2S)-2-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(2S)-2-amino-4-carboxybutanoyl]oxycarbonyl-4,8-dioxoundecane-1,5,11-tricarboxylic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)N(C(=O)[C@@H](N)CCC(=O)O)C(C(=O)OC(=O)[C@@H](N)CCC(=O)O)(C(=O)[C@@H](N)CCC(=O)O)C(C(=O)[C@@H](N)CCC(=O)O)(C(=O)[C@@H](N)CCC(=O)O)C(C(=O)O)(C(=O)[C@@H](N)CCC(=O)O)C(=O)[C@@H](N)CCC(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C54H68N14O27/c55-24(5-12-31(69)70)39(83)52(49(92)93,40(84)25(56)6-13-32(71)72)53(41(85)26(57)7-14-33(73)74,42(86)27(58)8-15-34(75)76)54(43(87)28(59)9-16-35(77)78,50(94)95-48(91)30(61)11-18-37(81)82)68(47(90)29(60)10-17-36(79)80)46(89)21-1-3-22(4-2-21)63-19-23-20-64-44-38(65-23)45(88)67-51(62)66-44/h1-4,20,24-30,63H,5-19,55-61H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,92,93)(H3,62,64,66,67,88)/t24-,25-,26-,27-,28-,29-,30-,54?/m0/s1
InChIKeyKNLHIYYNBQALAI-IMYKNWLQSA-N
XLogP-6.07
TPSA756.22 Ų
H-Bond Donors18
H-Bond Acceptors31
Rotatable Bonds42
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001345.21
LogP ≤ 5-6.07
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze (3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-[[(2S)-2-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(2S)-2-amino-4-carboxybutanoyl]oxycarbonyl-4,8-dioxoundecane-1,5,11-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-[[(2S)-2-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(2S)-2-amino-4-carboxybutanoyl]oxycarbonyl-4,8-dioxoundecane-1,5,11-tricarboxylic acid?
The IUPAC name of (3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-[[(2S)-2-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(2S)-2-amino-4-carboxybutanoyl]oxycarbonyl-4,8-dioxoundecane-1,5,11-tricarboxylic acid (CID 136948344) is (3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-[[(2S)-2-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(2S)-2-amino-4-carboxybutanoyl]oxycarbonyl-4,8-dioxoundecane-1,5,11-tricarboxylic acid.
What is the SMILES notation for (3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-[[(2S)-2-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(2S)-2-amino-4-carboxybutanoyl]oxycarbonyl-4,8-dioxoundecane-1,5,11-tricarboxylic acid?
The canonical SMILES for (3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-[[(2S)-2-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(2S)-2-amino-4-carboxybutanoyl]oxycarbonyl-4,8-dioxoundecane-1,5,11-tricarboxylic acid is Nc1nc2ncc(CNc3ccc(C(=O)N(C(=O)[C@@H](N)CCC(=O)O)C(C(=O)OC(=O)[C@@H](N)CCC(=O)O)(C(=O)[C@@H](N)CCC(=O)O)C(C(=O)[C@@H](N)CCC(=O)O)(C(=O)[C@@H](N)CCC(=O)O)C(C(=O)O)(C(=O)[C@@H](N)CCC(=O)O)C(=O)[C@@H](N)CCC(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of (3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-[[(2S)-2-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(2S)-2-amino-4-carboxybutanoyl]oxycarbonyl-4,8-dioxoundecane-1,5,11-tricarboxylic acid?
The InChIKey is KNLHIYYNBQALAI-IMYKNWLQSA-N. The full InChI is InChI=1S/C54H68N14O27/c55-24(5-12-31(69)70)39(83)52(49(92)93,40(84)25(56)6-13-32(71)72)53(41(85)26(57)7-14-33(73)74,42(86)27(58)8-15-34(75)76)54(43(87)28(59)9-16-35(77)78,50(94)95-48(91)30(61)11-18-37(81)82)68(47(90)29(60)10-17-36(79)80)46(89)21-1-3-22(4-2-21)63-19-23-20-64-44-38(65-23)45(88)67-51(62)66-44/h1-4,20,24-30,63H,5-19,55-61H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,92,93)(H3,62,64,66,67,88)/t24-,25-,26-,27-,28-,29-,30-,54?/m0/s1.
What are the key properties of (3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-[[(2S)-2-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(2S)-2-amino-4-carboxybutanoyl]oxycarbonyl-4,8-dioxoundecane-1,5,11-tricarboxylic acid?
(3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-[[(2S)-2-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(2S)-2-amino-4-carboxybutanoyl]oxycarbonyl-4,8-dioxoundecane-1,5,11-tricarboxylic acid has a molecular weight of 1345.21 g/mol, XLogP of -6.07, 42 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-[[(2S)-2-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(2S)-2-amino-4-carboxybutanoyl]oxycarbonyl-4,8-dioxoundecane-1,5,11-tricarboxylic acid is sourced from PubChem (CID 136948344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).