(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-(2-oxo-7-phosphonooxychromen-4-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid

C51H75N10O24P — CID 155545287

IUPAC(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-(2-oxo-7-phosphonooxychromen-4-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C)[C@@H](C)O
InChIInChI=1S/C51H75N10O24P/c1-10-22(6)40(59-51(80)42(24(8)63)61-47(76)33(19-37(69)70)55-45(74)32(18-36(67)68)53-25(9)64)49(78)57-31(14-26-15-38(71)84-34-16-27(11-12-28(26)34)85-86(81,82)83)46(75)60-41(23(7)62)50(79)58-39(21(4)5)48(77)56-30(13-20(2)3)44(73)54-29(43(52)72)17-35(65)66/h11-12,15-16,20-24,29-33,39-42,62-63H,10,13-14,17-19H2,1-9H3,(H2,52,72)(H,53,64)(H,54,73)(H,55,74)(H,56,77)(H,57,78)(H,58,79)(H,59,80)(H,60,75)(H,61,76)(H,65,66)(H,67,68)(H,69,70)(H2,81,82,83)/t22-,23+,24+,29-,30-,31-,32-,33-,39-,40-,41-,42-/m0/s1
InChIKeyQJONLLYTMAZQST-UDOCZINJSA-N
MW1243.18 g/mol
LogP-4.39
Rot. Bonds35

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-(2-oxo-7-phosphonooxychromen-4-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-(2-oxo-7-phosphonooxychromen-4-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid (PubChem CID 155545287) has the molecular formula C51H75N10O24P and a molecular weight of 1243.18 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-(2-oxo-7-phosphonooxychromen-4-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-(2-oxo-7-phosphonooxychromen-4-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid
PubChem CID155545287
Molecular FormulaC51H75N10O24P
Molecular Weight1243.18 g/mol
Exact Mass1242.47
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-(2-oxo-7-phosphonooxychromen-4-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C)[C@@H](C)O
InChIInChI=1S/C51H75N10O24P/c1-10-22(6)40(59-51(80)42(24(8)63)61-47(76)33(19-37(69)70)55-45(74)32(18-36(67)68)53-25(9)64)49(78)57-31(14-26-15-38(71)84-34-16-27(11-12-28(26)34)85-86(81,82)83)46(75)60-41(23(7)62)50(79)58-39(21(4)5)48(77)56-30(13-20(2)3)44(73)54-29(43(52)72)17-35(65)66/h11-12,15-16,20-24,29-33,39-42,62-63H,10,13-14,17-19H2,1-9H3,(H2,52,72)(H,53,64)(H,54,73)(H,55,74)(H,56,77)(H,57,78)(H,58,79)(H,59,80)(H,60,75)(H,61,76)(H,65,66)(H,67,68)(H,69,70)(H2,81,82,83)/t22-,23+,24+,29-,30-,31-,32-,33-,39-,40-,41-,42-/m0/s1
InChIKeyQJONLLYTMAZQST-UDOCZINJSA-N
XLogP-4.39
TPSA554.32 Ų
H-Bond Donors17
H-Bond Acceptors19
Rotatable Bonds35
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.18
LogP ≤ 5-4.39
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-(2-oxo-7-phosphonooxychromen-4-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 166633949
(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 177492207
(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 73350151
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 44629439
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 73346920
[4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 24768158
(4R)-4-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2R)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 124929981
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoic acid
CID 25108583
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoic acid
CID 70093474
3-[[2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-oxobutanoic acid
CID 21148084
(3S)-4-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 10284969
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[[1-[[1-[[1-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 19977398

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-(2-oxo-7-phosphonooxychromen-4-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-(2-oxo-7-phosphonooxychromen-4-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid (CID 155545287) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-(2-oxo-7-phosphonooxychromen-4-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-(2-oxo-7-phosphonooxychromen-4-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-(2-oxo-7-phosphonooxychromen-4-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C)[C@@H](C)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-(2-oxo-7-phosphonooxychromen-4-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid?
The InChIKey is QJONLLYTMAZQST-UDOCZINJSA-N. The full InChI is InChI=1S/C51H75N10O24P/c1-10-22(6)40(59-51(80)42(24(8)63)61-47(76)33(19-37(69)70)55-45(74)32(18-36(67)68)53-25(9)64)49(78)57-31(14-26-15-38(71)84-34-16-27(11-12-28(26)34)85-86(81,82)83)46(75)60-41(23(7)62)50(79)58-39(21(4)5)48(77)56-30(13-20(2)3)44(73)54-29(43(52)72)17-35(65)66/h11-12,15-16,20-24,29-33,39-42,62-63H,10,13-14,17-19H2,1-9H3,(H2,52,72)(H,53,64)(H,54,73)(H,55,74)(H,56,77)(H,57,78)(H,58,79)(H,59,80)(H,60,75)(H,61,76)(H,65,66)(H,67,68)(H,69,70)(H2,81,82,83)/t22-,23+,24+,29-,30-,31-,32-,33-,39-,40-,41-,42-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-(2-oxo-7-phosphonooxychromen-4-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-(2-oxo-7-phosphonooxychromen-4-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid has a molecular weight of 1243.18 g/mol, XLogP of -4.39, 35 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-(2-oxo-7-phosphonooxychromen-4-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 155545287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).