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

C56H77N11O10 — CID 54032773

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

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[2-(naphthalen-2-ylamino)-2-oxoethyl]pyrrolidine-2-carboxamide (PubChem CID 54032773) has the molecular formula C56H77N11O10 and a molecular weight of 1064.30 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[2-(naphthalen-2-ylamino)-2-oxoethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[2-(naphthalen-2-ylamino)-2-oxoethyl]pyrrolidine-2-carboxamide
• PubChem CID: 54032773
• Molecular Formula: C56H77N11O10
• Molecular Weight: 1064.30 g/mol
• Exact Mass: 1063.59
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[2-(naphthalen-2-ylamino)-2-oxoethyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C56H77N11O10/c1-32(2)20-43(51(74)64-42(10-6-18-59-55(57)58)54(77)67-19-7-11-46(67)53(76)60-30-48(71)62-40-15-14-38-8-4-5-9-39(38)25-40)65-49(72)33(3)61-50(73)44(24-34-12-16-41(69)17-13-34)66-52(75)45(31-68)63-47(70)29-56-26-35-21-36(27-56)23-37(22-35)28-56/h4-5,8-9,12-17,25,32-33,35-37,42-46,68-69H,6-7,10-11,18-24,26-31H2,1-3H3,(H,60,76)(H,61,73)(H,62,71)(H,63,70)(H,64,74)(H,65,72)(H,66,75)(H4,57,58,59)/t33-,35?,36?,37?,42-,43-,44-,45-,46-,56?/m0/s1
• InChIKey: LGUHGGSKMLWBCF-YBLWVGJDSA-N
• XLogP: 1.98
• TPSA: 328.87 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.30
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	11
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)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[2-(naphthalen-2-ylamino)-2-oxoethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[2-(naphthalen-2-ylamino)-2-oxoethyl]pyrrolidine-2-carboxamide (CID 54032773) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[2-(naphthalen-2-ylamino)-2-oxoethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[2-(naphthalen-2-ylamino)-2-oxoethyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)Nc1ccc2ccccc2c1.

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

The InChIKey is LGUHGGSKMLWBCF-YBLWVGJDSA-N. The full InChI is InChI=1S/C56H77N11O10/c1-32(2)20-43(51(74)64-42(10-6-18-59-55(57)58)54(77)67-19-7-11-46(67)53(76)60-30-48(71)62-40-15-14-38-8-4-5-9-39(38)25-40)65-49(72)33(3)61-50(73)44(24-34-12-16-41(69)17-13-34)66-52(75)45(31-68)63-47(70)29-56-26-35-21-36(27-56)23-37(22-35)28-56/h4-5,8-9,12-17,25,32-33,35-37,42-46,68-69H,6-7,10-11,18-24,26-31H2,1-3H3,(H,60,76)(H,61,73)(H,62,71)(H,63,70)(H,64,74)(H,65,72)(H,66,75)(H4,57,58,59)/t33-,35?,36?,37?,42-,43-,44-,45-,46-,56?/m0/s1.

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

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[2-(naphthalen-2-ylamino)-2-oxoethyl]pyrrolidine-2-carboxamide has a molecular weight of 1064.30 g/mol, XLogP of 1.98, 25 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[2-(naphthalen-2-ylamino)-2-oxoethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 54032773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).