3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-methyl-1-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C52H94N16O14 — CID 170123623

About 3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-methyl-1-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-methyl-1-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 170123623) has the molecular formula C52H94N16O14 and a molecular weight of 1167.42 g/mol. Its IUPAC name is 3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-methyl-1-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-methyl-1-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 170123623
• Molecular Formula: C52H94N16O14
• Molecular Weight: 1167.42 g/mol
• Exact Mass: 1166.71
• IUPAC Name: 3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-methyl-1-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)C
• InChI: InChI=1S/C52H94N16O14/c1-14-32(43(75)65-36(22-27(4)5)46(78)64-34(18-16-20-57-51(55)82)48(80)68-52(12,13)49(81)67-37(23-28(6)7)44(76)59-29(8)9)63-41(73)30(10)60-45(77)35(21-26(2)3)66-47(79)38(24-40(71)72)62-39(70)25-58-42(74)33(61-31(11)69)17-15-19-56-50(53)54/h26-30,32-38H,14-25H2,1-13H3,(H,58,74)(H,59,76)(H,60,77)(H,61,69)(H,62,70)(H,63,73)(H,64,78)(H,65,75)(H,66,79)(H,67,81)(H,68,80)(H,71,72)(H4,53,54,56)(H3,55,57,82)/t30-,32-,33-,34-,35-,36-,37-,38?/m0/s1
• InChIKey: XNWADVSVVIFAMR-YJOPBERVSA-N
• XLogP: -3.03
• TPSA: 476.92 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.42
LogP ≤ 5	-3.03
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	14

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 3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-methyl-1-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-methyl-1-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 170123623) is 3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-methyl-1-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-methyl-1-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-methyl-1-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)C.

What is the InChIKey of 3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-methyl-1-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is XNWADVSVVIFAMR-YJOPBERVSA-N. The full InChI is InChI=1S/C52H94N16O14/c1-14-32(43(75)65-36(22-27(4)5)46(78)64-34(18-16-20-57-51(55)82)48(80)68-52(12,13)49(81)67-37(23-28(6)7)44(76)59-29(8)9)63-41(73)30(10)60-45(77)35(21-26(2)3)66-47(79)38(24-40(71)72)62-39(70)25-58-42(74)33(61-31(11)69)17-15-19-56-50(53)54/h26-30,32-38H,14-25H2,1-13H3,(H,58,74)(H,59,76)(H,60,77)(H,61,69)(H,62,70)(H,63,73)(H,64,78)(H,65,75)(H,66,79)(H,67,81)(H,68,80)(H,71,72)(H4,53,54,56)(H3,55,57,82)/t30-,32-,33-,34-,35-,36-,37-,38?/m0/s1.

What are the key properties of 3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-methyl-1-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-methyl-1-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1167.42 g/mol, XLogP of -3.03, 38 rotatable bonds, 16 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-methyl-1-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 170123623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).