(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(ethylamino)-1-oxopentan-2-yl]-methylamino]-1-oxopentan-2-yl]-3-methylpentanamide

C47H87N13O11 — CID 10191656

About (2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(ethylamino)-1-oxopentan-2-yl]-methylamino]-1-oxopentan-2-yl]-3-methylpentanamide

(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(ethylamino)-1-oxopentan-2-yl]-methylamino]-1-oxopentan-2-yl]-3-methylpentanamide (PubChem CID 10191656) has the molecular formula C47H87N13O11 and a molecular weight of 1010.29 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(ethylamino)-1-oxopentan-2-yl]-methylamino]-1-oxopentan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(ethylamino)-1-oxopentan-2-yl]-methylamino]-1-oxopentan-2-yl]-3-methylpentanamide
• PubChem CID: 10191656
• Molecular Formula: C47H87N13O11
• Molecular Weight: 1010.29 g/mol
• Exact Mass: 1009.66
• IUPAC Name: (2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(ethylamino)-1-oxopentan-2-yl]-methylamino]-1-oxopentan-2-yl]-3-methylpentanamide
• SMILES: CCC[C@H](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(=O)NC(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(C)[C@@H](CCC)C(=O)NCC)[C@@H](C)CC
• InChI: InChI=1S/C47H87N13O11/c1-14-20-31(40(65)56-37(27(8)16-3)43(68)54-32(22-19-23-51-47(48)49)46(71)60(13)33(21-15-2)41(66)50-18-5)53-45(70)39(29(10)61)58-44(69)38(28(9)17-4)57-42(67)36(26(6)7)55-34(63)24-52-35(64)25-59(12)30(11)62/h26-29,31-33,36-39,61H,14-25H2,1-13H3,(H,50,66)(H,52,64)(H,53,70)(H,54,68)(H,55,63)(H,56,65)(H,57,67)(H,58,69)(H4,48,49,51)/t27-,28-,29+,31-,32-,33-,36-,37?,38+,39-/m0/s1
• InChIKey: BSTVAVNPGCISHK-LKHNDCJZSA-N
• XLogP: -1.76
• TPSA: 358.05 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.29
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	11
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,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(ethylamino)-1-oxopentan-2-yl]-methylamino]-1-oxopentan-2-yl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(ethylamino)-1-oxopentan-2-yl]-methylamino]-1-oxopentan-2-yl]-3-methylpentanamide (CID 10191656) is (2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(ethylamino)-1-oxopentan-2-yl]-methylamino]-1-oxopentan-2-yl]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(ethylamino)-1-oxopentan-2-yl]-methylamino]-1-oxopentan-2-yl]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(ethylamino)-1-oxopentan-2-yl]-methylamino]-1-oxopentan-2-yl]-3-methylpentanamide is CCC[C@H](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(=O)NC(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(C)[C@@H](CCC)C(=O)NCC)[C@@H](C)CC.

What is the InChIKey of (2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(ethylamino)-1-oxopentan-2-yl]-methylamino]-1-oxopentan-2-yl]-3-methylpentanamide?

The InChIKey is BSTVAVNPGCISHK-LKHNDCJZSA-N. The full InChI is InChI=1S/C47H87N13O11/c1-14-20-31(40(65)56-37(27(8)16-3)43(68)54-32(22-19-23-51-47(48)49)46(71)60(13)33(21-15-2)41(66)50-18-5)53-45(70)39(29(10)61)58-44(69)38(28(9)17-4)57-42(67)36(26(6)7)55-34(63)24-52-35(64)25-59(12)30(11)62/h26-29,31-33,36-39,61H,14-25H2,1-13H3,(H,50,66)(H,52,64)(H,53,70)(H,54,68)(H,55,63)(H,56,65)(H,57,67)(H,58,69)(H4,48,49,51)/t27-,28-,29+,31-,32-,33-,36-,37?,38+,39-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(ethylamino)-1-oxopentan-2-yl]-methylamino]-1-oxopentan-2-yl]-3-methylpentanamide?

(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(ethylamino)-1-oxopentan-2-yl]-methylamino]-1-oxopentan-2-yl]-3-methylpentanamide has a molecular weight of 1010.29 g/mol, XLogP of -1.76, 33 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(ethylamino)-1-oxopentan-2-yl]-methylamino]-1-oxopentan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 10191656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).