(4S)-4-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-methoxy-1-oxo-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C53H75N13O19S — CID 101493856

About (4S)-4-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-methoxy-1-oxo-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-methoxy-1-oxo-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 101493856) has the molecular formula C53H75N13O19S and a molecular weight of 1230.32 g/mol. Its IUPAC name is (4S)-4-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-methoxy-1-oxo-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-methoxy-1-oxo-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 101493856
• Molecular Formula: C53H75N13O19S
• Molecular Weight: 1230.32 g/mol
• Exact Mass: 1229.50
• IUPAC Name: (4S)-4-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-methoxy-1-oxo-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: COC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](O)CS
• InChI: InChI=1S/C53H75N13O19S/c1-25(2)18-34(48(79)64-37(22-67)45(76)58-21-40(70)59-26(3)44(75)66-43(38(68)24-86)51(82)84-4)61-50(81)36(20-42(73)74)63-47(78)33(15-16-41(71)72)60-49(80)35(19-39(54)69)62-46(77)32(14-9-17-57-52(55)56)65-53(83)85-23-31-29-12-7-5-10-27(29)28-11-6-8-13-30(28)31/h5-8,10-13,25-26,31-38,43,67-68,86H,9,14-24H2,1-4H3,(H2,54,69)(H,58,76)(H,59,70)(H,60,80)(H,61,81)(H,62,77)(H,63,78)(H,64,79)(H,65,83)(H,66,75)(H,71,72)(H,73,74)(H4,55,56,57)/t26-,32-,33-,34-,35-,36-,37-,38+,43-/m0/s1
• InChIKey: MYNXUGFIIIUWAG-HGZRSFONSA-N
• XLogP: -4.81
• TPSA: 519.98 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 36
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1230.32
LogP ≤ 5	-4.81
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-methoxy-1-oxo-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-methoxy-1-oxo-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 101493856) is (4S)-4-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-methoxy-1-oxo-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-methoxy-1-oxo-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-methoxy-1-oxo-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is COC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](O)CS.

What is the InChIKey of (4S)-4-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-methoxy-1-oxo-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is MYNXUGFIIIUWAG-HGZRSFONSA-N. The full InChI is InChI=1S/C53H75N13O19S/c1-25(2)18-34(48(79)64-37(22-67)45(76)58-21-40(70)59-26(3)44(75)66-43(38(68)24-86)51(82)84-4)61-50(81)36(20-42(73)74)63-47(78)33(15-16-41(71)72)60-49(80)35(19-39(54)69)62-46(77)32(14-9-17-57-52(55)56)65-53(83)85-23-31-29-12-7-5-10-27(29)28-11-6-8-13-30(28)31/h5-8,10-13,25-26,31-38,43,67-68,86H,9,14-24H2,1-4H3,(H2,54,69)(H,58,76)(H,59,70)(H,60,80)(H,61,81)(H,62,77)(H,63,78)(H,64,79)(H,65,83)(H,66,75)(H,71,72)(H,73,74)(H4,55,56,57)/t26-,32-,33-,34-,35-,36-,37-,38+,43-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-methoxy-1-oxo-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-methoxy-1-oxo-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1230.32 g/mol, XLogP of -4.81, 36 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-methoxy-1-oxo-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101493856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).