(2S)-2-[[(2S)-2-[[(2S,5S)-2,5-diamino-6-[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoyl]amino]-3-methylbutanoyl]amino]propanoic acid

C23H35N9O7 — CID 163055162

IUPAC(2S)-2-[[(2S)-2-[[(2S,5S)-2,5-diamino-6-[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CC[C@H](N)C=C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C23H35N9O7/c1-9(2)14(21(36)30-10(3)23(37)38)31-20(35)12(25)5-4-11(24)6-13-16(33)17(34)22(39-13)32-8-29-15-18(26)27-7-28-19(15)32/h6-12,14,16-17,22,33-34H,4-5,24-25H2,1-3H3,(H,30,36)(H,31,35)(H,37,38)(H2,26,27,28)/t10-,11-,12-,14-,16+,17+,22+/m0/s1
InChIKeyVKJMLZRNGDFNMT-SYSBTDCVSA-N
MW549.59 g/mol
LogP-2.29
Rot. Bonds11

About (2S)-2-[[(2S)-2-[[(2S,5S)-2,5-diamino-6-[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoyl]amino]-3-methylbutanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S,5S)-2,5-diamino-6-[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoyl]amino]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 163055162) has the molecular formula C23H35N9O7 and a molecular weight of 549.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,5S)-2,5-diamino-6-[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoyl]amino]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S,5S)-2,5-diamino-6-[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
PubChem CID163055162
Molecular FormulaC23H35N9O7
Molecular Weight549.59 g/mol
Exact Mass549.27
IUPAC Name(2S)-2-[[(2S)-2-[[(2S,5S)-2,5-diamino-6-[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CC[C@H](N)C=C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C23H35N9O7/c1-9(2)14(21(36)30-10(3)23(37)38)31-20(35)12(25)5-4-11(24)6-13-16(33)17(34)22(39-13)32-8-29-15-18(26)27-7-28-19(15)32/h6-12,14,16-17,22,33-34H,4-5,24-25H2,1-3H3,(H,30,36)(H,31,35)(H,37,38)(H2,26,27,28)/t10-,11-,12-,14-,16+,17+,22+/m0/s1
InChIKeyVKJMLZRNGDFNMT-SYSBTDCVSA-N
XLogP-2.29
TPSA266.85 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 5-2.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze (2S)-2-[[(2S)-2-[[(2S,5S)-2,5-diamino-6-[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoyl]amino]-3-methylbutanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2R)-2-[[(2S,5R,6Z)-2,5-diamino-6-[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 163055164
(2S)-2-amino-4-[(E)-[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]sulfanylbutanoic acid
CID 5326531
(2R,3S,4S,5E)-2-(6-aminopurin-9-yl)-5-(fluoromethylidene)oxolane-3,4-diol
CID 14803094
2-(6-aminopurin-9-yl)-5-(fluoromethylidene)oxolane-3,4-diol
CID 54101612
(2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(ethylamino)hexanoic acid
CID 71497791
(2S)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(methylamino)propanamide
CID 44601611
(2R)-2-amino-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid
CID 140702015
2-amino-N-[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methylbutanamide
CID 126489225
2-amino-4-ethylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174538139
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylsulfanylbutanamide
CID 44601595
(2S)-2-amino-3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
CID 90672628
(3S)-3-amino-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid
CID 67201596

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,5S)-2,5-diamino-6-[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,5S)-2,5-diamino-6-[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoyl]amino]-3-methylbutanoyl]amino]propanoic acid (CID 163055162) is (2S)-2-[[(2S)-2-[[(2S,5S)-2,5-diamino-6-[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoyl]amino]-3-methylbutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,5S)-2,5-diamino-6-[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,5S)-2,5-diamino-6-[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoyl]amino]-3-methylbutanoyl]amino]propanoic acid is CC(C)[C@H](NC(=O)[C@@H](N)CC[C@H](N)C=C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,5S)-2,5-diamino-6-[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The InChIKey is VKJMLZRNGDFNMT-SYSBTDCVSA-N. The full InChI is InChI=1S/C23H35N9O7/c1-9(2)14(21(36)30-10(3)23(37)38)31-20(35)12(25)5-4-11(24)6-13-16(33)17(34)22(39-13)32-8-29-15-18(26)27-7-28-19(15)32/h6-12,14,16-17,22,33-34H,4-5,24-25H2,1-3H3,(H,30,36)(H,31,35)(H,37,38)(H2,26,27,28)/t10-,11-,12-,14-,16+,17+,22+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S,5S)-2,5-diamino-6-[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S,5S)-2,5-diamino-6-[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoyl]amino]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 549.59 g/mol, XLogP of -2.29, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S,5S)-2,5-diamino-6-[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoyl]amino]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 163055162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).