(2R,4R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

C24H35N7O8 — CID 10209417

IUPAC(2R,4R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)CN)C(=O)NCC(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C24H35N7O8/c1-12(28-19(34)9-25)22(37)27-10-20(35)31-11-16(33)8-18(31)24(39)29-13(2)23(38)30-17(21(26)36)7-14-3-5-15(32)6-4-14/h3-6,12-13,16-18,32-33H,7-11,25H2,1-2H3,(H2,26,36)(H,27,37)(H,28,34)(H,29,39)(H,30,38)/t12-,13-,16+,17-,18+/m0/s1
InChIKeyRWYFIFNRYVXBQN-RGYORQFESA-N
MW549.59 g/mol
LogP-4.05
Rot. Bonds12

About (2R,4R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

(2R,4R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 10209417) has the molecular formula C24H35N7O8 and a molecular weight of 549.59 g/mol. Its IUPAC name is (2R,4R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID10209417
Molecular FormulaC24H35N7O8
Molecular Weight549.59 g/mol
Exact Mass549.25
IUPAC Name(2R,4R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)CN)C(=O)NCC(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C24H35N7O8/c1-12(28-19(34)9-25)22(37)27-10-20(35)31-11-16(33)8-18(31)24(39)29-13(2)23(38)30-17(21(26)36)7-14-3-5-15(32)6-4-14/h3-6,12-13,16-18,32-33H,7-11,25H2,1-2H3,(H2,26,36)(H,27,37)(H,28,34)(H,29,39)(H,30,38)/t12-,13-,16+,17-,18+/m0/s1
InChIKeyRWYFIFNRYVXBQN-RGYORQFESA-N
XLogP-4.05
TPSA246.28 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 5-4.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (2R,4R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[(2S)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10438090
(2S)-1-[(2R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10209743
(2S)-1-[(2S)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]azetidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10280651
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 91151209
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 18485109
1-[(2R)-1-[2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 134692760
(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 69040594
2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid
CID 10145730
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoic acid
CID 18491974
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanamide
CID 4667426
[4-[(2S)-2-amino-3-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;(2S)-2-amino-3-phenyl-N-propylpropanamide
CID 87235294
(2S)-1-(2-aminoacetyl)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 71354318

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 10209417) is (2R,4R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is C[C@H](NC(=O)CN)C(=O)NCC(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.
What is the InChIKey of (2R,4R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is RWYFIFNRYVXBQN-RGYORQFESA-N. The full InChI is InChI=1S/C24H35N7O8/c1-12(28-19(34)9-25)22(37)27-10-20(35)31-11-16(33)8-18(31)24(39)29-13(2)23(38)30-17(21(26)36)7-14-3-5-15(32)6-4-14/h3-6,12-13,16-18,32-33H,7-11,25H2,1-2H3,(H2,26,36)(H,27,37)(H,28,34)(H,29,39)(H,30,38)/t12-,13-,16+,17-,18+/m0/s1.
What are the key properties of (2R,4R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
(2R,4R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 549.59 g/mol, XLogP of -4.05, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 10209417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).