2-[[(2S,3R)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-methyl-6-(methylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-4-methyl-1-oxo-1-[[1-oxo-1-[(2S)-2-[[2-oxo-7-(propanoylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]pentan-2-yl]pentanediamide

C61H103N15O13 — CID 130353711

About 2-[[(2S,3R)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-methyl-6-(methylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-4-methyl-1-oxo-1-[[1-oxo-1-[(2S)-2-[[2-oxo-7-(propanoylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]pentan-2-yl]pentanediamide

2-[[(2S,3R)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-methyl-6-(methylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-4-methyl-1-oxo-1-[[1-oxo-1-[(2S)-2-[[2-oxo-7-(propanoylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]pentan-2-yl]pentanediamide (PubChem CID 130353711) has the molecular formula C61H103N15O13 and a molecular weight of 1254.59 g/mol. Its IUPAC name is 2-[[(2S,3R)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-methyl-6-(methylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-4-methyl-1-oxo-1-[[1-oxo-1-[(2S)-2-[[2-oxo-7-(propanoylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]pentan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: 2-[[(2S,3R)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-methyl-6-(methylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-4-methyl-1-oxo-1-[[1-oxo-1-[(2S)-2-[[2-oxo-7-(propanoylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]pentan-2-yl]pentanediamide
• PubChem CID: 130353711
• Molecular Formula: C61H103N15O13
• Molecular Weight: 1254.59 g/mol
• Exact Mass: 1253.79
• IUPAC Name: 2-[[(2S,3R)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-methyl-6-(methylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-4-methyl-1-oxo-1-[[1-oxo-1-[(2S)-2-[[2-oxo-7-(propanoylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]pentan-2-yl]pentanediamide
• SMILES: CCC(=O)NCCCCC(NC(=O)[C@@H]1CCCN1C(=O)C(C)NC(=O)[C@H](CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)[C@@H](NC(=O)C(NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(C)CCCCNC)C(C)C)[C@@H](C)O)C(C)=O
• InChI: InChI=1S/C61H103N15O13/c1-11-49(80)66-30-18-16-24-42(39(8)77)69-57(86)47-26-20-32-76(47)60(89)38(7)68-55(84)45(33-35(2)3)73-53(82)44(27-28-48(62)79)71-59(88)51(40(9)78)75-58(87)50(36(4)5)74-54(83)43(25-19-31-67-61(63)64)70-56(85)46(34-41-22-13-12-14-23-41)72-52(81)37(6)21-15-17-29-65-10/h12-14,22-23,35-38,40,42-47,50-51,65,78H,11,15-21,24-34H2,1-10H3,(H2,62,79)(H,66,80)(H,68,84)(H,69,86)(H,70,85)(H,71,88)(H,72,81)(H,73,82)(H,74,83)(H,75,87)(H4,63,64,67)/t37?,38?,40-,42?,43+,44?,45+,46?,47+,50?,51+/m1/s1
• InChIKey: LEASAUJCNBBPAW-MRTSVPKQSA-N
• XLogP: -1.17
• TPSA: 439.03 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 42
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.59
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

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 2-[[(2S,3R)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-methyl-6-(methylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-4-methyl-1-oxo-1-[[1-oxo-1-[(2S)-2-[[2-oxo-7-(propanoylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]pentan-2-yl]pentanediamide?

The IUPAC name of 2-[[(2S,3R)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-methyl-6-(methylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-4-methyl-1-oxo-1-[[1-oxo-1-[(2S)-2-[[2-oxo-7-(propanoylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]pentan-2-yl]pentanediamide (CID 130353711) is 2-[[(2S,3R)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-methyl-6-(methylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-4-methyl-1-oxo-1-[[1-oxo-1-[(2S)-2-[[2-oxo-7-(propanoylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]pentan-2-yl]pentanediamide.

What is the SMILES notation for 2-[[(2S,3R)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-methyl-6-(methylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-4-methyl-1-oxo-1-[[1-oxo-1-[(2S)-2-[[2-oxo-7-(propanoylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]pentan-2-yl]pentanediamide?

The canonical SMILES for 2-[[(2S,3R)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-methyl-6-(methylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-4-methyl-1-oxo-1-[[1-oxo-1-[(2S)-2-[[2-oxo-7-(propanoylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]pentan-2-yl]pentanediamide is CCC(=O)NCCCCC(NC(=O)[C@@H]1CCCN1C(=O)C(C)NC(=O)[C@H](CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)[C@@H](NC(=O)C(NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(C)CCCCNC)C(C)C)[C@@H](C)O)C(C)=O.

What is the InChIKey of 2-[[(2S,3R)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-methyl-6-(methylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-4-methyl-1-oxo-1-[[1-oxo-1-[(2S)-2-[[2-oxo-7-(propanoylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]pentan-2-yl]pentanediamide?

The InChIKey is LEASAUJCNBBPAW-MRTSVPKQSA-N. The full InChI is InChI=1S/C61H103N15O13/c1-11-49(80)66-30-18-16-24-42(39(8)77)69-57(86)47-26-20-32-76(47)60(89)38(7)68-55(84)45(33-35(2)3)73-53(82)44(27-28-48(62)79)71-59(88)51(40(9)78)75-58(87)50(36(4)5)74-54(83)43(25-19-31-67-61(63)64)70-56(85)46(34-41-22-13-12-14-23-41)72-52(81)37(6)21-15-17-29-65-10/h12-14,22-23,35-38,40,42-47,50-51,65,78H,11,15-21,24-34H2,1-10H3,(H2,62,79)(H,66,80)(H,68,84)(H,69,86)(H,70,85)(H,71,88)(H,72,81)(H,73,82)(H,74,83)(H,75,87)(H4,63,64,67)/t37?,38?,40-,42?,43+,44?,45+,46?,47+,50?,51+/m1/s1.

What are the key properties of 2-[[(2S,3R)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-methyl-6-(methylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-4-methyl-1-oxo-1-[[1-oxo-1-[(2S)-2-[[2-oxo-7-(propanoylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]pentan-2-yl]pentanediamide?

2-[[(2S,3R)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-methyl-6-(methylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-4-methyl-1-oxo-1-[[1-oxo-1-[(2S)-2-[[2-oxo-7-(propanoylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]pentan-2-yl]pentanediamide has a molecular weight of 1254.59 g/mol, XLogP of -1.17, 42 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3R)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-methyl-6-(methylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-4-methyl-1-oxo-1-[[1-oxo-1-[(2S)-2-[[2-oxo-7-(propanoylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]pentan-2-yl]pentanediamide is sourced from PubChem (CID 130353711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).