(2S)-2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]-6-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]hexanoic acid

C22H31N9O7 — CID 164982873

IUPAC(2S)-2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]-6-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]hexanoic acid
SMILESCNc1nc2c(c(N)nc(=O)n2CCN[C@@H](CCCCNC(=O)CN2C(=O)CC(C)C2=O)C(=O)O)c(=O)[nH]1
InChIInChI=1S/C22H31N9O7/c1-11-9-14(33)31(19(11)35)10-13(32)26-6-4-3-5-12(20(36)37)25-7-8-30-17-15(16(23)27-22(30)38)18(34)29-21(24-2)28-17/h11-12,25H,3-10H2,1-2H3,(H,26,32)(H,36,37)(H2,23,27,38)(H2,24,28,29,34)/t11?,12-/m0/s1
InChIKeyXYMLKVXJBHHXAT-KIYNQFGBSA-N
MW533.55 g/mol
LogP-2.17
Rot. Bonds13

About (2S)-2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]-6-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]hexanoic acid

(2S)-2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]-6-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]hexanoic acid (PubChem CID 164982873) has the molecular formula C22H31N9O7 and a molecular weight of 533.55 g/mol. Its IUPAC name is (2S)-2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]-6-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]-6-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]hexanoic acid
PubChem CID164982873
Molecular FormulaC22H31N9O7
Molecular Weight533.55 g/mol
Exact Mass533.23
IUPAC Name(2S)-2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]-6-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]hexanoic acid
SMILESCNc1nc2c(c(N)nc(=O)n2CCN[C@@H](CCCCNC(=O)CN2C(=O)CC(C)C2=O)C(=O)O)c(=O)[nH]1
InChIInChI=1S/C22H31N9O7/c1-11-9-14(33)31(19(11)35)10-13(32)26-6-4-3-5-12(20(36)37)25-7-8-30-17-15(16(23)27-22(30)38)18(34)29-21(24-2)28-17/h11-12,25H,3-10H2,1-2H3,(H,26,32)(H,36,37)(H2,23,27,38)(H2,24,28,29,34)/t11?,12-/m0/s1
InChIKeyXYMLKVXJBHHXAT-KIYNQFGBSA-N
XLogP-2.17
TPSA234.50 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 5-2.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]-6-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]-6-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]-6-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]hexanoic acid (CID 164982873) is (2S)-2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]-6-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]-6-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]-6-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]hexanoic acid is CNc1nc2c(c(N)nc(=O)n2CCN[C@@H](CCCCNC(=O)CN2C(=O)CC(C)C2=O)C(=O)O)c(=O)[nH]1.
What is the InChIKey of (2S)-2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]-6-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]hexanoic acid?
The InChIKey is XYMLKVXJBHHXAT-KIYNQFGBSA-N. The full InChI is InChI=1S/C22H31N9O7/c1-11-9-14(33)31(19(11)35)10-13(32)26-6-4-3-5-12(20(36)37)25-7-8-30-17-15(16(23)27-22(30)38)18(34)29-21(24-2)28-17/h11-12,25H,3-10H2,1-2H3,(H,26,32)(H,36,37)(H2,23,27,38)(H2,24,28,29,34)/t11?,12-/m0/s1.
What are the key properties of (2S)-2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]-6-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]hexanoic acid?
(2S)-2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]-6-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]hexanoic acid has a molecular weight of 533.55 g/mol, XLogP of -2.17, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]-6-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 164982873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).