(2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-naphthalen-2-ylamino]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide

C56H69N11O10 — CID 57101266

About (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-naphthalen-2-ylamino]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide

(2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-naphthalen-2-ylamino]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 57101266) has the molecular formula C56H69N11O10 and a molecular weight of 1056.23 g/mol. Its IUPAC name is (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-naphthalen-2-ylamino]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-naphthalen-2-ylamino]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 57101266
• Molecular Formula: C56H69N11O10
• Molecular Weight: 1056.23 g/mol
• Exact Mass: 1055.52
• IUPAC Name: (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-naphthalen-2-ylamino]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](C)N(C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)Cc1ccc2ccccc2c1)c1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
• InChI: InChI=1S/C56H69N11O10/c1-33(2)26-44(51(73)63-43(14-8-24-60-56(58)59)54(76)66-25-9-15-47(66)53(75)61-31-48(57)70)64-50(72)34(3)67(41-21-20-38-11-5-7-13-40(38)30-41)55(77)45(28-35-17-22-42(69)23-18-35)65-52(74)46(32-68)62-49(71)29-36-16-19-37-10-4-6-12-39(37)27-36/h4-7,10-13,16-23,27,30,33-34,43-47,68-69H,8-9,14-15,24-26,28-29,31-32H2,1-3H3,(H2,57,70)(H,61,75)(H,62,71)(H,63,73)(H,64,72)(H,65,74)(H4,58,59,60)/t34-,43-,44-,45-,46-,47-/m0/s1
• InChIKey: LYHBJKDSIUKIJG-ZZLVASEGSA-N
• XLogP: 1.53
• TPSA: 334.07 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.23
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

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-(2-amino-2-oxoethyl)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-naphthalen-2-ylamino]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-naphthalen-2-ylamino]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide (CID 57101266) is (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-naphthalen-2-ylamino]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-naphthalen-2-ylamino]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-naphthalen-2-ylamino]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@H](C)N(C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)Cc1ccc2ccccc2c1)c1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O.

What is the InChIKey of (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-naphthalen-2-ylamino]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is LYHBJKDSIUKIJG-ZZLVASEGSA-N. The full InChI is InChI=1S/C56H69N11O10/c1-33(2)26-44(51(73)63-43(14-8-24-60-56(58)59)54(76)66-25-9-15-47(66)53(75)61-31-48(57)70)64-50(72)34(3)67(41-21-20-38-11-5-7-13-40(38)30-41)55(77)45(28-35-17-22-42(69)23-18-35)65-52(74)46(32-68)62-49(71)29-36-16-19-37-10-4-6-12-39(37)27-36/h4-7,10-13,16-23,27,30,33-34,43-47,68-69H,8-9,14-15,24-26,28-29,31-32H2,1-3H3,(H2,57,70)(H,61,75)(H,62,71)(H,63,73)(H,64,72)(H,65,74)(H4,58,59,60)/t34-,43-,44-,45-,46-,47-/m0/s1.

What are the key properties of (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-naphthalen-2-ylamino]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

(2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-naphthalen-2-ylamino]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1056.23 g/mol, XLogP of 1.53, 25 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-naphthalen-2-ylamino]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 57101266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).