(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

C63H93N19O20S — CID 54582200

IUPAC(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)C(C)C
InChIInChI=1S/C63H93N19O20S/c1-6-31(4)49(65)61(101)81-44(28-83)60(100)75-38(17-19-47(87)88)55(95)82-50(30(2)3)62(102)80-42(25-45(64)84)59(99)78-41(24-35-14-11-21-103-35)58(98)79-43(26-48(89)90)56(96)72-32(5)52(92)73-37(16-18-46(85)86)54(94)77-40(22-33-12-8-7-9-13-33)57(97)74-36(15-10-20-70-63(67)68)53(93)76-39(51(66)91)23-34-27-69-29-71-34/h7-9,11-14,21,27,29-32,36-44,49-50,83H,6,10,15-20,22-26,28,65H2,1-5H3,(H2,64,84)(H2,66,91)(H,69,71)(H,72,96)(H,73,92)(H,74,97)(H,75,100)(H,76,93)(H,77,94)(H,78,99)(H,79,98)(H,80,102)(H,81,101)(H,82,95)(H,85,86)(H,87,88)(H,89,90)(H4,67,68,70)/t31-,32-,36-,37-,38-,39-,40-,41-,42-,43-,44-,49-,50-/m0/s1
InChIKeyGWPCYFCBXBLBRX-DBXVMJFZSA-N
MW1468.62 g/mol
LogP-6.51
Rot. Bonds47

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 54582200) has the molecular formula C63H93N19O20S and a molecular weight of 1468.62 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID54582200
Molecular FormulaC63H93N19O20S
Molecular Weight1468.62 g/mol
Exact Mass1467.66
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)C(C)C
InChIInChI=1S/C63H93N19O20S/c1-6-31(4)49(65)61(101)81-44(28-83)60(100)75-38(17-19-47(87)88)55(95)82-50(30(2)3)62(102)80-42(25-45(64)84)59(99)78-41(24-35-14-11-21-103-35)58(98)79-43(26-48(89)90)56(96)72-32(5)52(92)73-37(16-18-46(85)86)54(94)77-40(22-33-12-8-7-9-13-33)57(97)74-36(15-10-20-70-63(67)68)53(93)76-39(51(66)91)23-34-27-69-29-71-34/h7-9,11-14,21,27,29-32,36-44,49-50,83H,6,10,15-20,22-26,28,65H2,1-5H3,(H2,64,84)(H2,66,91)(H,69,71)(H,72,96)(H,73,92)(H,74,97)(H,75,100)(H,76,93)(H,77,94)(H,78,99)(H,79,98)(H,80,102)(H,81,101)(H,82,95)(H,85,86)(H,87,88)(H,89,90)(H4,67,68,70)/t31-,32-,36-,37-,38-,39-,40-,41-,42-,43-,44-,49-,50-/m0/s1
InChIKeyGWPCYFCBXBLBRX-DBXVMJFZSA-N
XLogP-6.51
TPSA657.51 Ų
H-Bond Donors21
H-Bond Acceptors21
Rotatable Bonds47
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001468.62
LogP ≤ 5-6.51
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (CID 54582200) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)C(C)C.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is GWPCYFCBXBLBRX-DBXVMJFZSA-N. The full InChI is InChI=1S/C63H93N19O20S/c1-6-31(4)49(65)61(101)81-44(28-83)60(100)75-38(17-19-47(87)88)55(95)82-50(30(2)3)62(102)80-42(25-45(64)84)59(99)78-41(24-35-14-11-21-103-35)58(98)79-43(26-48(89)90)56(96)72-32(5)52(92)73-37(16-18-46(85)86)54(94)77-40(22-33-12-8-7-9-13-33)57(97)74-36(15-10-20-70-63(67)68)53(93)76-39(51(66)91)23-34-27-69-29-71-34/h7-9,11-14,21,27,29-32,36-44,49-50,83H,6,10,15-20,22-26,28,65H2,1-5H3,(H2,64,84)(H2,66,91)(H,69,71)(H,72,96)(H,73,92)(H,74,97)(H,75,100)(H,76,93)(H,77,94)(H,78,99)(H,79,98)(H,80,102)(H,81,101)(H,82,95)(H,85,86)(H,87,88)(H,89,90)(H4,67,68,70)/t31-,32-,36-,37-,38-,39-,40-,41-,42-,43-,44-,49-,50-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1468.62 g/mol, XLogP of -6.51, 47 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 54582200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).