(4R)-5-[[(2R)-3-carboxy-1-[[(2S)-1-[(2R)-2-[[(2R)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid

C46H63N11O15S2 — CID 175464628

About (4R)-5-[[(2R)-3-carboxy-1-[[(2S)-1-[(2R)-2-[[(2R)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid

(4R)-5-[[(2R)-3-carboxy-1-[[(2S)-1-[(2R)-2-[[(2R)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 175464628) has the molecular formula C46H63N11O15S2 and a molecular weight of 1074.21 g/mol. Its IUPAC name is (4R)-5-[[(2R)-3-carboxy-1-[[(2S)-1-[(2R)-2-[[(2R)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[[(2R)-3-carboxy-1-[[(2S)-1-[(2R)-2-[[(2R)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 175464628
• Molecular Formula: C46H63N11O15S2
• Molecular Weight: 1074.21 g/mol
• Exact Mass: 1073.39
• IUPAC Name: (4R)-5-[[(2R)-3-carboxy-1-[[(2S)-1-[(2R)-2-[[(2R)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(N)=NCCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](CS)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCS)C(=O)NCC(=O)O
• InChI: InChI=1S/C46H63N11O15S2/c47-46(48)49-17-4-8-28(39(66)50-23-38(64)65)53-44(71)34-9-5-18-57(34)45(72)33(24-74)56-43(70)32(22-37(62)63)55-40(67)29(14-15-36(60)61)52-42(69)31(20-25-6-2-1-3-7-25)54-41(68)30(51-35(59)16-19-73)21-26-10-12-27(58)13-11-26/h1-3,6-7,10-13,28-34,58,73-74H,4-5,8-9,14-24H2,(H,50,66)(H,51,59)(H,52,69)(H,53,71)(H,54,68)(H,55,67)(H,56,70)(H,60,61)(H,62,63)(H,64,65)(H4,47,48,49)/t28-,29-,30-,31-,32-,33-,34-/m1/s1
• InChIKey: LQXFFGQHISLGRE-VXPDQUSLSA-N
• XLogP: -3.08
• TPSA: 420.54 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.21
LogP ≤ 5	-3.08
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(2R)-3-carboxy-1-[[(2S)-1-[(2R)-2-[[(2R)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-5-[[(2R)-3-carboxy-1-[[(2S)-1-[(2R)-2-[[(2R)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (CID 175464628) is (4R)-5-[[(2R)-3-carboxy-1-[[(2S)-1-[(2R)-2-[[(2R)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-5-[[(2R)-3-carboxy-1-[[(2S)-1-[(2R)-2-[[(2R)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-5-[[(2R)-3-carboxy-1-[[(2S)-1-[(2R)-2-[[(2R)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is NC(N)=NCCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](CS)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCS)C(=O)NCC(=O)O.

What is the InChIKey of (4R)-5-[[(2R)-3-carboxy-1-[[(2S)-1-[(2R)-2-[[(2R)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is LQXFFGQHISLGRE-VXPDQUSLSA-N. The full InChI is InChI=1S/C46H63N11O15S2/c47-46(48)49-17-4-8-28(39(66)50-23-38(64)65)53-44(71)34-9-5-18-57(34)45(72)33(24-74)56-43(70)32(22-37(62)63)55-40(67)29(14-15-36(60)61)52-42(69)31(20-25-6-2-1-3-7-25)54-41(68)30(51-35(59)16-19-73)21-26-10-12-27(58)13-11-26/h1-3,6-7,10-13,28-34,58,73-74H,4-5,8-9,14-24H2,(H,50,66)(H,51,59)(H,52,69)(H,53,71)(H,54,68)(H,55,67)(H,56,70)(H,60,61)(H,62,63)(H,64,65)(H4,47,48,49)/t28-,29-,30-,31-,32-,33-,34-/m1/s1.

What are the key properties of (4R)-5-[[(2R)-3-carboxy-1-[[(2S)-1-[(2R)-2-[[(2R)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

(4R)-5-[[(2R)-3-carboxy-1-[[(2S)-1-[(2R)-2-[[(2R)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1074.21 g/mol, XLogP of -3.08, 31 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[(2R)-3-carboxy-1-[[(2S)-1-[(2R)-2-[[(2R)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175464628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).