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

C47H84N14O12 — CID 10235216

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

(2S)-2-acetamido-N-[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide (PubChem CID 10235216) has the molecular formula C47H84N14O12 and a molecular weight of 1037.27 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide
• PubChem CID: 10235216
• Molecular Formula: C47H84N14O12
• Molecular Weight: 1037.27 g/mol
• Exact Mass: 1036.64
• IUPAC Name: (2S)-2-acetamido-N-[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide
• SMILES: CCC[C@H](NC(=O)[C@@H](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)O)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O)[C@@H](C)CC
• InChI: InChI=1S/C47H84N14O12/c1-11-16-29(39(66)58-35(24(6)12-2)43(70)56-31(17-14-21-52-47(50)51)46(73)61-22-15-18-32(61)41(68)53-26(8)38(49)65)55-45(72)37(27(9)62)60-44(71)36(25(7)13-3)59-42(69)34(23(4)5)57-40(67)30(54-28(10)63)19-20-33(48)64/h23-27,29-32,34-37,62H,11-22H2,1-10H3,(H2,48,64)(H2,49,65)(H,53,68)(H,54,63)(H,55,72)(H,56,70)(H,57,67)(H,58,66)(H,59,69)(H,60,71)(H4,50,51,52)/t24-,25-,26+,27+,29-,30-,31-,32-,34-,35-,36+,37-/m0/s1
• InChIKey: RRFMDBXRSPPMJG-PHLUBGHXSA-N
• XLogP: -3.37
• TPSA: 423.92 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.27
LogP ≤ 5	-3.37
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,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide (CID 10235216) is (2S)-2-acetamido-N-[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide is CCC[C@H](NC(=O)[C@@H](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)O)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O)[C@@H](C)CC.

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

The InChIKey is RRFMDBXRSPPMJG-PHLUBGHXSA-N. The full InChI is InChI=1S/C47H84N14O12/c1-11-16-29(39(66)58-35(24(6)12-2)43(70)56-31(17-14-21-52-47(50)51)46(73)61-22-15-18-32(61)41(68)53-26(8)38(49)65)55-45(72)37(27(9)62)60-44(71)36(25(7)13-3)59-42(69)34(23(4)5)57-40(67)30(54-28(10)63)19-20-33(48)64/h23-27,29-32,34-37,62H,11-22H2,1-10H3,(H2,48,64)(H2,49,65)(H,53,68)(H,54,63)(H,55,72)(H,56,70)(H,57,67)(H,58,66)(H,59,69)(H,60,71)(H4,50,51,52)/t24-,25-,26+,27+,29-,30-,31-,32-,34-,35-,36+,37-/m0/s1.

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

(2S)-2-acetamido-N-[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide has a molecular weight of 1037.27 g/mol, XLogP of -3.37, 32 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,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide is sourced from PubChem (CID 10235216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).