(2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-6-(carboxymethyl)-5,8-dioxododecanedioic acid

C44H54N12O21 — CID 135616731

IUPAC(2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-6-(carboxymethyl)-5,8-dioxododecanedioic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)N(C(=O)CC[C@H](N)C(=O)O)[C@](C(=O)CC[C@H](N)C(=O)O)(C(=O)OC(=O)CC[C@H](N)C(=O)O)C(CC(=O)O)(C(=O)CC[C@H](N)C(=O)O)C(=O)CC[C@H](N)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C44H54N12O21/c45-21(36(66)67)5-10-26(57)43(15-30(61)62,27(58)11-6-22(46)37(68)69)44(28(59)12-7-23(47)38(70)71,41(76)77-31(63)14-9-25(49)40(74)75)56(29(60)13-8-24(48)39(72)73)35(65)18-1-3-19(4-2-18)51-16-20-17-52-33-32(53-20)34(64)55-42(50)54-33/h1-4,17,21-25,51H,5-16,45-49H2,(H,61,62)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H3,50,52,54,55,64)/t21-,22-,23-,24-,25-,44+/m0/s1
InChIKeyFWAQAOUHULVCBP-HCVVFSGQSA-N
MW1086.98 g/mol
LogP-4.19
Rot. Bonds32

About (2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-6-(carboxymethyl)-5,8-dioxododecanedioic acid

(2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-6-(carboxymethyl)-5,8-dioxododecanedioic acid (PubChem CID 135616731) has the molecular formula C44H54N12O21 and a molecular weight of 1086.98 g/mol. Its IUPAC name is (2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-6-(carboxymethyl)-5,8-dioxododecanedioic acid.

Molecular Properties

Compound Name(2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-6-(carboxymethyl)-5,8-dioxododecanedioic acid
PubChem CID135616731
Molecular FormulaC44H54N12O21
Molecular Weight1086.98 g/mol
Exact Mass1086.35
IUPAC Name(2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-6-(carboxymethyl)-5,8-dioxododecanedioic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)N(C(=O)CC[C@H](N)C(=O)O)[C@](C(=O)CC[C@H](N)C(=O)O)(C(=O)OC(=O)CC[C@H](N)C(=O)O)C(CC(=O)O)(C(=O)CC[C@H](N)C(=O)O)C(=O)CC[C@H](N)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C44H54N12O21/c45-21(36(66)67)5-10-26(57)43(15-30(61)62,27(58)11-6-22(46)37(68)69)44(28(59)12-7-23(47)38(70)71,41(76)77-31(63)14-9-25(49)40(74)75)56(29(60)13-8-24(48)39(72)73)35(65)18-1-3-19(4-2-18)51-16-20-17-52-33-32(53-20)34(64)55-42(50)54-33/h1-4,17,21-25,51H,5-16,45-49H2,(H,61,62)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H3,50,52,54,55,64)/t21-,22-,23-,24-,25-,44+/m0/s1
InChIKeyFWAQAOUHULVCBP-HCVVFSGQSA-N
XLogP-4.19
TPSA595.44 Ų
H-Bond Donors14
H-Bond Acceptors25
Rotatable Bonds32
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.98
LogP ≤ 5-4.19
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze (2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-6-(carboxymethyl)-5,8-dioxododecanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-6-(carboxymethyl)-5,8-dioxododecanedioic acid?
The IUPAC name of (2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-6-(carboxymethyl)-5,8-dioxododecanedioic acid (CID 135616731) is (2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-6-(carboxymethyl)-5,8-dioxododecanedioic acid.
What is the SMILES notation for (2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-6-(carboxymethyl)-5,8-dioxododecanedioic acid?
The canonical SMILES for (2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-6-(carboxymethyl)-5,8-dioxododecanedioic acid is Nc1nc2ncc(CNc3ccc(C(=O)N(C(=O)CC[C@H](N)C(=O)O)[C@](C(=O)CC[C@H](N)C(=O)O)(C(=O)OC(=O)CC[C@H](N)C(=O)O)C(CC(=O)O)(C(=O)CC[C@H](N)C(=O)O)C(=O)CC[C@H](N)C(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of (2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-6-(carboxymethyl)-5,8-dioxododecanedioic acid?
The InChIKey is FWAQAOUHULVCBP-HCVVFSGQSA-N. The full InChI is InChI=1S/C44H54N12O21/c45-21(36(66)67)5-10-26(57)43(15-30(61)62,27(58)11-6-22(46)37(68)69)44(28(59)12-7-23(47)38(70)71,41(76)77-31(63)14-9-25(49)40(74)75)56(29(60)13-8-24(48)39(72)73)35(65)18-1-3-19(4-2-18)51-16-20-17-52-33-32(53-20)34(64)55-42(50)54-33/h1-4,17,21-25,51H,5-16,45-49H2,(H,61,62)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H3,50,52,54,55,64)/t21-,22-,23-,24-,25-,44+/m0/s1.
What are the key properties of (2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-6-(carboxymethyl)-5,8-dioxododecanedioic acid?
(2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-6-(carboxymethyl)-5,8-dioxododecanedioic acid has a molecular weight of 1086.98 g/mol, XLogP of -4.19, 32 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-6-(carboxymethyl)-5,8-dioxododecanedioic acid is sourced from PubChem (CID 135616731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).