(4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

C44H73N13O15 — CID 10235182

About (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 10235182) has the molecular formula C44H73N13O15 and a molecular weight of 1024.14 g/mol. Its IUPAC name is (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 10235182
• Molecular Formula: C44H73N13O15
• Molecular Weight: 1024.14 g/mol
• Exact Mass: 1023.53
• IUPAC Name: (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C
• InChI: InChI=1S/C44H73N13O15/c1-21(2)19-28(54-35(63)24(45)9-6-16-49-44(47)48)42(70)57-18-8-11-30(57)39(67)52-26(13-15-32(59)60)41(69)56-17-7-10-29(56)38(66)51-25(12-14-31(46)58)36(64)53-27(20-33(61)62)37(65)55-34(22(3)4)40(68)50-23(5)43(71)72/h21-30,34H,6-20,45H2,1-5H3,(H2,46,58)(H,50,68)(H,51,66)(H,52,67)(H,53,64)(H,54,63)(H,55,65)(H,59,60)(H,61,62)(H,71,72)(H4,47,48,49)/t23-,24-,25-,26-,27-,28-,29-,30-,34-/m0/s1
• InChIKey: QGKCHYXDBOPICQ-AKLVUHSOSA-N
• XLogP: -4.33
• TPSA: 460.63 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.14
LogP ≤ 5	-4.33
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (CID 10235182) is (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C.

What is the InChIKey of (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is QGKCHYXDBOPICQ-AKLVUHSOSA-N. The full InChI is InChI=1S/C44H73N13O15/c1-21(2)19-28(54-35(63)24(45)9-6-16-49-44(47)48)42(70)57-18-8-11-30(57)39(67)52-26(13-15-32(59)60)41(69)56-17-7-10-29(56)38(66)51-25(12-14-31(46)58)36(64)53-27(20-33(61)62)37(65)55-34(22(3)4)40(68)50-23(5)43(71)72/h21-30,34H,6-20,45H2,1-5H3,(H2,46,58)(H,50,68)(H,51,66)(H,52,67)(H,53,64)(H,54,63)(H,55,65)(H,59,60)(H,61,62)(H,71,72)(H4,47,48,49)/t23-,24-,25-,26-,27-,28-,29-,30-,34-/m0/s1.

What are the key properties of (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

(4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 1024.14 g/mol, XLogP of -4.33, 30 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10235182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).