(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxycyclohexyl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide

C50H80N16O11 — CID 10748670

About (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxycyclohexyl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxycyclohexyl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide (PubChem CID 10748670) has the molecular formula C50H80N16O11 and a molecular weight of 1081.29 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxycyclohexyl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxycyclohexyl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
• PubChem CID: 10748670
• Molecular Formula: C50H80N16O11
• Molecular Weight: 1081.29 g/mol
• Exact Mass: 1080.62
• IUPAC Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxycyclohexyl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC1CCC(O)CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
• InChI: InChI=1S/C50H80N16O11/c1-27(2)23-35(63-46(75)36(24-28-9-4-3-5-10-28)64-43(72)32-18-19-40(69)59-32)44(73)65-37(25-29-14-16-30(67)17-15-29)45(74)61-33(12-7-21-58-50(55)56)48(77)66-22-8-13-38(66)47(76)60-31(11-6-20-57-49(53)54)42(71)62-34(41(52)70)26-39(51)68/h3-5,9-10,27,29-38,67H,6-8,11-26H2,1-2H3,(H2,51,68)(H2,52,70)(H,59,69)(H,60,76)(H,61,74)(H,62,71)(H,63,75)(H,64,72)(H,65,73)(H4,53,54,57)(H4,55,56,58)/t29?,30?,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1
• InChIKey: MYHCGMIIKCZDPY-FFLWQDKSSA-N
• XLogP: -4.14
• TPSA: 459.22 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.29
LogP ≤ 5	-4.14
H-Bond Donors ≤ 5	14
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxycyclohexyl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide?

The IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxycyclohexyl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide (CID 10748670) is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxycyclohexyl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxycyclohexyl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxycyclohexyl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC1CCC(O)CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxycyclohexyl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide?

The InChIKey is MYHCGMIIKCZDPY-FFLWQDKSSA-N. The full InChI is InChI=1S/C50H80N16O11/c1-27(2)23-35(63-46(75)36(24-28-9-4-3-5-10-28)64-43(72)32-18-19-40(69)59-32)44(73)65-37(25-29-14-16-30(67)17-15-29)45(74)61-33(12-7-21-58-50(55)56)48(77)66-22-8-13-38(66)47(76)60-31(11-6-20-57-49(53)54)42(71)62-34(41(52)70)26-39(51)68/h3-5,9-10,27,29-38,67H,6-8,11-26H2,1-2H3,(H2,51,68)(H2,52,70)(H,59,69)(H,60,76)(H,61,74)(H,62,71)(H,63,75)(H,64,72)(H,65,73)(H4,53,54,57)(H4,55,56,58)/t29?,30?,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxycyclohexyl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide?

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxycyclohexyl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide has a molecular weight of 1081.29 g/mol, XLogP of -4.14, 30 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxycyclohexyl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide is sourced from PubChem (CID 10748670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).