(2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide

C52H84N14O11 — CID 10307149

About (2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide (PubChem CID 10307149) has the molecular formula C52H84N14O11 and a molecular weight of 1081.33 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• PubChem CID: 10307149
• Molecular Formula: C52H84N14O11
• Molecular Weight: 1081.33 g/mol
• Exact Mass: 1080.64
• IUPAC Name: (2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]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](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN(C)C(C)=O)C(C)C)[C@H](C)CC)[C@@H](C)O)[C@@H](C)CC
• InChI: InChI=1S/C52H84N14O11/c1-11-29(6)42(48(74)59-36(20-16-22-56-52(53)54)51(77)66-23-17-21-38(66)46(72)55-13-3)62-45(71)37(24-33-25-57-35-19-15-14-18-34(33)35)60-50(76)44(31(8)67)64-49(75)43(30(7)12-2)63-47(73)41(28(4)5)61-39(69)26-58-40(70)27-65(10)32(9)68/h14-15,18-19,25,28-31,36-38,41-44,57,67H,11-13,16-17,20-24,26-27H2,1-10H3,(H,55,72)(H,58,70)(H,59,74)(H,60,76)(H,61,69)(H,62,71)(H,63,73)(H,64,75)(H4,53,54,56)/t29-,30+,31+,36-,37-,38-,41-,42+,43+,44-/m0/s1
• InChIKey: MLPIEXPSBVJFEY-GLYHMHKNSA-N
• XLogP: -1.48
• TPSA: 373.84 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.33
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

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-[[(2R,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide (CID 10307149) is (2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]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](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN(C)C(C)=O)C(C)C)[C@H](C)CC)[C@@H](C)O)[C@@H](C)CC.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The InChIKey is MLPIEXPSBVJFEY-GLYHMHKNSA-N. The full InChI is InChI=1S/C52H84N14O11/c1-11-29(6)42(48(74)59-36(20-16-22-56-52(53)54)51(77)66-23-17-21-38(66)46(72)55-13-3)62-45(71)37(24-33-25-57-35-19-15-14-18-34(33)35)60-50(76)44(31(8)67)64-49(75)43(30(7)12-2)63-47(73)41(28(4)5)61-39(69)26-58-40(70)27-65(10)32(9)68/h14-15,18-19,25,28-31,36-38,41-44,57,67H,11-13,16-17,20-24,26-27H2,1-10H3,(H,55,72)(H,58,70)(H,59,74)(H,60,76)(H,61,69)(H,62,71)(H,63,73)(H,64,75)(H4,53,54,56)/t29-,30+,31+,36-,37-,38-,41-,42+,43+,44-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide has a molecular weight of 1081.33 g/mol, XLogP of -1.48, 30 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 10307149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).