2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoyl]amino]acetic acid

C21H33N9O8S — CID 135627701

IUPAC2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoyl]amino]acetic acid
SMILESCc1cc(=O)[nH]c(NC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)CS)C(=O)NCC(=O)O)n1
InChIInChI=1S/C21H33N9O8S/c1-11-6-14(31)29-20(27-11)30-21(38)23-5-3-2-4-13(19(37)26-9-17(34)35)28-16(33)8-24-15(32)7-25-18(36)12(22)10-39/h6,12-13,39H,2-5,7-10,22H2,1H3,(H,24,32)(H,25,36)(H,26,37)(H,28,33)(H,34,35)(H3,23,27,29,30,31,38)/t12-,13-/m0/s1
InChIKeyKFSKYCYATCYELP-STQMWFEESA-N
MW571.62 g/mol
LogP-3.45
Rot. Bonds16

About 2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoyl]amino]acetic acid

2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoyl]amino]acetic acid (PubChem CID 135627701) has the molecular formula C21H33N9O8S and a molecular weight of 571.62 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoyl]amino]acetic acid
PubChem CID135627701
Molecular FormulaC21H33N9O8S
Molecular Weight571.62 g/mol
Exact Mass571.22
IUPAC Name2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoyl]amino]acetic acid
SMILESCc1cc(=O)[nH]c(NC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)CS)C(=O)NCC(=O)O)n1
InChIInChI=1S/C21H33N9O8S/c1-11-6-14(31)29-20(27-11)30-21(38)23-5-3-2-4-13(19(37)26-9-17(34)35)28-16(33)8-24-15(32)7-25-18(36)12(22)10-39/h6,12-13,39H,2-5,7-10,22H2,1H3,(H,24,32)(H,25,36)(H,26,37)(H,28,33)(H,34,35)(H3,23,27,29,30,31,38)/t12-,13-/m0/s1
InChIKeyKFSKYCYATCYELP-STQMWFEESA-N
XLogP-3.45
TPSA266.60 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 5-3.45
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoyl]amino]acetic acid with MolForge

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Related Compounds

(3R)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 135627693
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(5-oxohept-6-enyl)urea;yttrium
CID 148507790
1-[15-methyl-12-(3-methylbutyl)-4-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-8-[7-methyl-4-(3-methylbutyl)octyl]hexadecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 136742141
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 11557068
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid
CID 18257422
[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl 2-methylpropanoate
CID 135965731
lithium;ethyl 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoate;hydride;3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoic acid;molecular hydrogen;hydrate
CID 158390399
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18259180
2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetic acid
CID 18257902
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18257430
2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]hexanoyl]amino]acetic acid
CID 22655098
O-[4-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-4-oxobutyl] N-iminocarbamothioate;hydrochloride
CID 141373564

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoyl]amino]acetic acid (CID 135627701) is 2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoyl]amino]acetic acid is Cc1cc(=O)[nH]c(NC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)CS)C(=O)NCC(=O)O)n1.
What is the InChIKey of 2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoyl]amino]acetic acid?
The InChIKey is KFSKYCYATCYELP-STQMWFEESA-N. The full InChI is InChI=1S/C21H33N9O8S/c1-11-6-14(31)29-20(27-11)30-21(38)23-5-3-2-4-13(19(37)26-9-17(34)35)28-16(33)8-24-15(32)7-25-18(36)12(22)10-39/h6,12-13,39H,2-5,7-10,22H2,1H3,(H,24,32)(H,25,36)(H,26,37)(H,28,33)(H,34,35)(H3,23,27,29,30,31,38)/t12-,13-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoyl]amino]acetic acid?
2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoyl]amino]acetic acid has a molecular weight of 571.62 g/mol, XLogP of -3.45, 16 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoyl]amino]acetic acid is sourced from PubChem (CID 135627701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).