(2S)-2-[(2-acetamidoacetyl)amino]-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide

C46H81N15O13 — CID 11848671

About (2S)-2-[(2-acetamidoacetyl)amino]-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide

(2S)-2-[(2-acetamidoacetyl)amino]-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide (PubChem CID 11848671) has the molecular formula C46H81N15O13 and a molecular weight of 1052.25 g/mol. Its IUPAC name is (2S)-2-[(2-acetamidoacetyl)amino]-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-acetamidoacetyl)amino]-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
• PubChem CID: 11848671
• Molecular Formula: C46H81N15O13
• Molecular Weight: 1052.25 g/mol
• Exact Mass: 1051.61
• IUPAC Name: (2S)-2-[(2-acetamidoacetyl)amino]-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
• SMILES: CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(C)=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
• InChI: InChI=1S/C46H81N15O13/c1-8-14-29(57-44(73)37(26(5)62)60-43(72)36(24(3)9-2)59-41(70)31(18-19-34(47)65)55-35(66)23-53-28(7)64)39(68)56-30(15-10-11-20-51-27(6)63)40(69)58-32(16-12-21-52-46(49)50)45(74)61-22-13-17-33(61)42(71)54-25(4)38(48)67/h24-26,29-33,36-37,62H,8-23H2,1-7H3,(H2,47,65)(H2,48,67)(H,51,63)(H,53,64)(H,54,71)(H,55,66)(H,56,68)(H,57,73)(H,58,69)(H,59,70)(H,60,72)(H4,49,50,52)/t24-,25+,26+,29-,30-,31-,32-,33-,36-,37-/m0/s1
• InChIKey: DFFCAVLQFNJJMZ-AXCHPMMXSA-N
• XLogP: -5.14
• TPSA: 453.02 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.25
LogP ≤ 5	-5.14
H-Bond Donors ≤ 5	14
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 (2S)-2-[(2-acetamidoacetyl)amino]-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-[(2-acetamidoacetyl)amino]-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide (CID 11848671) is (2S)-2-[(2-acetamidoacetyl)amino]-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-[(2-acetamidoacetyl)amino]-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-[(2-acetamidoacetyl)amino]-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide is CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(C)=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.

What is the InChIKey of (2S)-2-[(2-acetamidoacetyl)amino]-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide?

The InChIKey is DFFCAVLQFNJJMZ-AXCHPMMXSA-N. The full InChI is InChI=1S/C46H81N15O13/c1-8-14-29(57-44(73)37(26(5)62)60-43(72)36(24(3)9-2)59-41(70)31(18-19-34(47)65)55-35(66)23-53-28(7)64)39(68)56-30(15-10-11-20-51-27(6)63)40(69)58-32(16-12-21-52-46(49)50)45(74)61-22-13-17-33(61)42(71)54-25(4)38(48)67/h24-26,29-33,36-37,62H,8-23H2,1-7H3,(H2,47,65)(H2,48,67)(H,51,63)(H,53,64)(H,54,71)(H,55,66)(H,56,68)(H,57,73)(H,58,69)(H,59,70)(H,60,72)(H4,49,50,52)/t24-,25+,26+,29-,30-,31-,32-,33-,36-,37-/m0/s1.

What are the key properties of (2S)-2-[(2-acetamidoacetyl)amino]-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide?

(2S)-2-[(2-acetamidoacetyl)amino]-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide has a molecular weight of 1052.25 g/mol, XLogP of -5.14, 34 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-acetamidoacetyl)amino]-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide is sourced from PubChem (CID 11848671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).