(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]cyclopent-2-ene-1-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide

C44H75N13O12 — CID 10235013

About (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]cyclopent-2-ene-1-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]cyclopent-2-ene-1-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide (PubChem CID 10235013) has the molecular formula C44H75N13O12 and a molecular weight of 978.16 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]cyclopent-2-ene-1-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]cyclopent-2-ene-1-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• PubChem CID: 10235013
• Molecular Formula: C44H75N13O12
• Molecular Weight: 978.16 g/mol
• Exact Mass: 977.57
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]cyclopent-2-ene-1-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)C1C=CC(NC(=O)CNC(=O)CN(C)C(C)=O)C1)[C@@H](C)CC
• InChI: InChI=1S/C44H75N13O12/c1-8-25(5)36(42(68)51-29(12-10-16-48-44(45)46)43(69)57-17-11-13-33(57)41(67)47-9-2)55-40(66)32(23-59)54-39(65)31(22-58)53-38(64)30(18-24(3)4)52-37(63)27-14-15-28(19-27)50-34(61)20-49-35(62)21-56(7)26(6)60/h14-15,24-25,27-33,36,58-59H,8-13,16-23H2,1-7H3,(H,47,67)(H,49,62)(H,50,61)(H,51,68)(H,52,63)(H,53,64)(H,54,65)(H,55,66)(H4,45,46,48)/t25-,27?,28?,29-,30+,31-,32-,33-,36-/m0/s1
• InChIKey: RNAWFEOMVACCMT-DENRTGIXSA-N
• XLogP: -4.68
• TPSA: 378.28 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.16
LogP ≤ 5	-4.68
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]cyclopent-2-ene-1-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]cyclopent-2-ene-1-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide (CID 10235013) is (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]cyclopent-2-ene-1-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]cyclopent-2-ene-1-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]cyclopent-2-ene-1-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)C1C=CC(NC(=O)CNC(=O)CN(C)C(C)=O)C1)[C@@H](C)CC.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]cyclopent-2-ene-1-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The InChIKey is RNAWFEOMVACCMT-DENRTGIXSA-N. The full InChI is InChI=1S/C44H75N13O12/c1-8-25(5)36(42(68)51-29(12-10-16-48-44(45)46)43(69)57-17-11-13-33(57)41(67)47-9-2)55-40(66)32(23-59)54-39(65)31(22-58)53-38(64)30(18-24(3)4)52-37(63)27-14-15-28(19-27)50-34(61)20-49-35(62)21-56(7)26(6)60/h14-15,24-25,27-33,36,58-59H,8-13,16-23H2,1-7H3,(H,47,67)(H,49,62)(H,50,61)(H,51,68)(H,52,63)(H,53,64)(H,54,65)(H,55,66)(H4,45,46,48)/t25-,27?,28?,29-,30+,31-,32-,33-,36-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]cyclopent-2-ene-1-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]cyclopent-2-ene-1-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide has a molecular weight of 978.16 g/mol, XLogP of -4.68, 28 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]cyclopent-2-ene-1-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 10235013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).