(2S)-2-acetamido-N-[(2S)-1-[[(2R,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide

C43H77N13O12 — CID 10191506

About (2S)-2-acetamido-N-[(2S)-1-[[(2R,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide

(2S)-2-acetamido-N-[(2S)-1-[[(2R,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide (PubChem CID 10191506) has the molecular formula C43H77N13O12 and a molecular weight of 968.17 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(2R,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(2S)-1-[[(2R,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide
• PubChem CID: 10191506
• Molecular Formula: C43H77N13O12
• Molecular Weight: 968.17 g/mol
• Exact Mass: 967.58
• IUPAC Name: (2S)-2-acetamido-N-[(2S)-1-[[(2R,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide
• SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(C)C)[C@H](C)CC)[C@@H](C)CC
• InChI: InChI=1S/C43H77N13O12/c1-9-23(6)33(40(66)50-27(14-12-18-48-43(45)46)42(68)56-19-13-15-30(56)38(64)47-11-3)54-37(63)29(21-58)51-36(62)28(20-57)52-41(67)34(24(7)10-2)55-39(65)32(22(4)5)53-35(61)26(49-25(8)59)16-17-31(44)60/h22-24,26-30,32-34,57-58H,9-21H2,1-8H3,(H2,44,60)(H,47,64)(H,49,59)(H,50,66)(H,51,62)(H,52,67)(H,53,61)(H,54,63)(H,55,65)(H4,45,46,48)/t23-,24+,26-,27-,28-,29-,30-,32-,33-,34+/m0/s1
• InChIKey: DFCROEZSRLXRKS-RPFWNTJXSA-N
• XLogP: -4.42
• TPSA: 401.06 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.17
LogP ≤ 5	-4.42
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2R,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2R,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide (CID 10191506) is (2S)-2-acetamido-N-[(2S)-1-[[(2R,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(2R,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(2R,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide is CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(C)C)[C@H](C)CC)[C@@H](C)CC.

What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(2R,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide?

The InChIKey is DFCROEZSRLXRKS-RPFWNTJXSA-N. The full InChI is InChI=1S/C43H77N13O12/c1-9-23(6)33(40(66)50-27(14-12-18-48-43(45)46)42(68)56-19-13-15-30(56)38(64)47-11-3)54-37(63)29(21-58)51-36(62)28(20-57)52-41(67)34(24(7)10-2)55-39(65)32(22(4)5)53-35(61)26(49-25(8)59)16-17-31(44)60/h22-24,26-30,32-34,57-58H,9-21H2,1-8H3,(H2,44,60)(H,47,64)(H,49,59)(H,50,66)(H,51,62)(H,52,67)(H,53,61)(H,54,63)(H,55,65)(H4,45,46,48)/t23-,24+,26-,27-,28-,29-,30-,32-,33-,34+/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(2R,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide?

(2S)-2-acetamido-N-[(2S)-1-[[(2R,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide has a molecular weight of 968.17 g/mol, XLogP of -4.42, 30 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(2S)-1-[[(2R,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide is sourced from PubChem (CID 10191506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).