(4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid

C45H72N12O12S — CID 10191636

About (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid

(4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 10191636) has the molecular formula C45H72N12O12S and a molecular weight of 1005.21 g/mol. Its IUPAC name is (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 10191636
• Molecular Formula: C45H72N12O12S
• Molecular Weight: 1005.21 g/mol
• Exact Mass: 1004.51
• IUPAC Name: (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C45H72N12O12S/c1-24(2)20-31(39(63)53-30(44(68)69)12-8-18-50-45(48)49)56-40(64)32(21-25(3)4)55-38(62)28(14-16-35(47)58)51-42(66)34-13-9-19-57(34)43(67)29(15-17-36(59)60)52-41(65)33(54-37(61)27(46)23-70)22-26-10-6-5-7-11-26/h5-7,10-11,24-25,27-34,70H,8-9,12-23,46H2,1-4H3,(H2,47,58)(H,51,66)(H,52,65)(H,53,63)(H,54,61)(H,55,62)(H,56,64)(H,59,60)(H,68,69)(H4,48,49,50)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
• InChIKey: ZJUMKRUQYDTVKD-LGYYRGKSSA-N
• XLogP: -2.25
• TPSA: 403.02 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.21
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

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 (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (CID 10191636) is (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is ZJUMKRUQYDTVKD-LGYYRGKSSA-N. The full InChI is InChI=1S/C45H72N12O12S/c1-24(2)20-31(39(63)53-30(44(68)69)12-8-18-50-45(48)49)56-40(64)32(21-25(3)4)55-38(62)28(14-16-35(47)58)51-42(66)34-13-9-19-57(34)43(67)29(15-17-36(59)60)52-41(65)33(54-37(61)27(46)23-70)22-26-10-6-5-7-11-26/h5-7,10-11,24-25,27-34,70H,8-9,12-23,46H2,1-4H3,(H2,47,58)(H,51,66)(H,52,65)(H,53,63)(H,54,61)(H,55,62)(H,56,64)(H,59,60)(H,68,69)(H4,48,49,50)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1.

What are the key properties of (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1005.21 g/mol, XLogP of -2.25, 31 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10191636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).