(2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide

C56H71N13O12 — CID 57357480

About (2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide

(2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide (PubChem CID 57357480) has the molecular formula C56H71N13O12 and a molecular weight of 1118.26 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
• PubChem CID: 57357480
• Molecular Formula: C56H71N13O12
• Molecular Weight: 1118.26 g/mol
• Exact Mass: 1117.53
• IUPAC Name: (2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
• SMILES: COc1ccc(C[C@H](NC(=O)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
• InChI: InChI=1S/C56H71N13O12/c1-81-38-22-18-36(19-23-38)30-42(63-48(73)31-34-12-6-3-7-13-34)52(77)67-43(29-33-10-4-2-5-11-33)53(78)64-40(24-25-46(57)71)51(76)68-44(32-47(58)72)55(80)69-27-9-15-45(69)54(79)65-39(14-8-26-62-56(60)61)50(75)66-41(49(59)74)28-35-16-20-37(70)21-17-35/h2-7,10-13,16-23,39-45,70H,8-9,14-15,24-32H2,1H3,(H2,57,71)(H2,58,72)(H2,59,74)(H,63,73)(H,64,78)(H,65,79)(H,66,75)(H,67,77)(H,68,76)(H4,60,61,62)/t39-,40-,41-,42-,43-,44-,45-/m0/s1
• InChIKey: LPDXXOOSMRDREH-FXRUNAACSA-N
• XLogP: -1.75
• TPSA: 418.04 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.26
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	12
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)-N-[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide (CID 57357480) is (2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide is COc1ccc(C[C@H](NC(=O)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1.

What is the InChIKey of (2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

The InChIKey is LPDXXOOSMRDREH-FXRUNAACSA-N. The full InChI is InChI=1S/C56H71N13O12/c1-81-38-22-18-36(19-23-38)30-42(63-48(73)31-34-12-6-3-7-13-34)52(77)67-43(29-33-10-4-2-5-11-33)53(78)64-40(24-25-46(57)71)51(76)68-44(32-47(58)72)55(80)69-27-9-15-45(69)54(79)65-39(14-8-26-62-56(60)61)50(75)66-41(49(59)74)28-35-16-20-37(70)21-17-35/h2-7,10-13,16-23,39-45,70H,8-9,14-15,24-32H2,1H3,(H2,57,71)(H2,58,72)(H2,59,74)(H,63,73)(H,64,78)(H,65,79)(H,66,75)(H,67,77)(H,68,76)(H4,60,61,62)/t39-,40-,41-,42-,43-,44-,45-/m0/s1.

What are the key properties of (2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

(2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide has a molecular weight of 1118.26 g/mol, XLogP of -1.75, 31 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide is sourced from PubChem (CID 57357480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).