(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C49H70ClN13O9 — CID 118719221

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C49H70ClN13O9/c1-6-29(4)41(46(69)59-36(24-33-25-54-27-56-33)47(70)63-21-11-15-38(63)44(67)60-37(48(71)72)23-30-12-8-7-9-13-30)62-43(66)35(22-31-16-18-32(50)19-17-31)58-45(68)40(28(2)3)61-42(65)34(57-39(64)26-53-5)14-10-20-55-49(51)52/h7-9,12-13,16-19,25,27-29,34-38,40-41,53H,6,10-11,14-15,20-24,26H2,1-5H3,(H,54,56)(H,57,64)(H,58,68)(H,59,69)(H,60,67)(H,61,65)(H,62,66)(H,71,72)(H4,51,52,55)/t29-,34-,35-,36-,37-,38-,40-,41-/m0/s1
InChIKeyUFMSRCMNCOJRKB-KOTWUFNXSA-N
MW1020.63 g/mol
LogP0.05
Rot. Bonds28

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 118719221) has the molecular formula C49H70ClN13O9 and a molecular weight of 1020.63 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID118719221
Molecular FormulaC49H70ClN13O9
Molecular Weight1020.63 g/mol
Exact Mass1019.51
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C49H70ClN13O9/c1-6-29(4)41(46(69)59-36(24-33-25-54-27-56-33)47(70)63-21-11-15-38(63)44(67)60-37(48(71)72)23-30-12-8-7-9-13-30)62-43(66)35(22-31-16-18-32(50)19-17-31)58-45(68)40(28(2)3)61-42(65)34(57-39(64)26-53-5)14-10-20-55-49(51)52/h7-9,12-13,16-19,25,27-29,34-38,40-41,53H,6,10-11,14-15,20-24,26H2,1-5H3,(H,54,56)(H,57,64)(H,58,68)(H,59,69)(H,60,67)(H,61,65)(H,62,66)(H,71,72)(H4,51,52,55)/t29-,34-,35-,36-,37-,38-,40-,41-/m0/s1
InChIKeyUFMSRCMNCOJRKB-KOTWUFNXSA-N
XLogP0.05
TPSA337.32 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.63
LogP ≤ 50.05
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 118719221) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is UFMSRCMNCOJRKB-KOTWUFNXSA-N. The full InChI is InChI=1S/C49H70ClN13O9/c1-6-29(4)41(46(69)59-36(24-33-25-54-27-56-33)47(70)63-21-11-15-38(63)44(67)60-37(48(71)72)23-30-12-8-7-9-13-30)62-43(66)35(22-31-16-18-32(50)19-17-31)58-45(68)40(28(2)3)61-42(65)34(57-39(64)26-53-5)14-10-20-55-49(51)52/h7-9,12-13,16-19,25,27-29,34-38,40-41,53H,6,10-11,14-15,20-24,26H2,1-5H3,(H,54,56)(H,57,64)(H,58,68)(H,59,69)(H,60,67)(H,61,65)(H,62,66)(H,71,72)(H4,51,52,55)/t29-,34-,35-,36-,37-,38-,40-,41-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 1020.63 g/mol, XLogP of 0.05, 28 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(4-chlorophenyl)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 118719221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).