(2S)-1-[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide

C35H63N11O10 — CID 10169581

About (2S)-1-[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide (PubChem CID 10169581) has the molecular formula C35H63N11O10 and a molecular weight of 797.96 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• PubChem CID: 10169581
• Molecular Formula: C35H63N11O10
• Molecular Weight: 797.96 g/mol
• Exact Mass: 797.48
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]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](CCCCNC(C)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](NC(C)=O)[C@H](C)CC
• InChI: InChI=1S/C35H63N11O10/c1-6-20(3)28(41-22(5)50)33(55)45-26(19-48)31(53)44-25(18-47)30(52)42-23(12-8-9-15-39-21(4)49)29(51)43-24(13-10-16-40-35(36)37)34(56)46-17-11-14-27(46)32(54)38-7-2/h20,23-28,47-48H,6-19H2,1-5H3,(H,38,54)(H,39,49)(H,41,50)(H,42,52)(H,43,51)(H,44,53)(H,45,55)(H4,36,37,40)/t20-,23+,24+,25+,26+,27+,28-/m1/s1
• InChIKey: WNOHQMVJMNGPFW-CHRKGONUSA-N
• XLogP: -4.05
• TPSA: 328.87 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.96
LogP ≤ 5	-4.05
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)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide (CID 10169581) is (2S)-1-[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]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](CCCCNC(C)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](NC(C)=O)[C@H](C)CC.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The InChIKey is WNOHQMVJMNGPFW-CHRKGONUSA-N. The full InChI is InChI=1S/C35H63N11O10/c1-6-20(3)28(41-22(5)50)33(55)45-26(19-48)31(53)44-25(18-47)30(52)42-23(12-8-9-15-39-21(4)49)29(51)43-24(13-10-16-40-35(36)37)34(56)46-17-11-14-27(46)32(54)38-7-2/h20,23-28,47-48H,6-19H2,1-5H3,(H,38,54)(H,39,49)(H,41,50)(H,42,52)(H,43,51)(H,44,53)(H,45,55)(H4,36,37,40)/t20-,23+,24+,25+,26+,27+,28-/m1/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide has a molecular weight of 797.96 g/mol, XLogP of -4.05, 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)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 10169581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).