(2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide

C32H52IN11O5 — CID 155544214

About (2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 155544214) has the molecular formula C32H52IN11O5 and a molecular weight of 797.74 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 155544214
• Molecular Formula: C32H52IN11O5
• Molecular Weight: 797.74 g/mol
• Exact Mass: 797.32
• IUPAC Name: (2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
• InChI: InChI=1S/C32H52IN11O5/c1-19(45)41-23(9-5-15-39-31(35)36)28(47)42-24(10-6-16-40-32(37)38)29(48)44-26(18-21-11-13-22(33)14-12-21)30(49)43-25(27(34)46)17-20-7-3-2-4-8-20/h11-14,20,23-26H,2-10,15-18H2,1H3,(H2,34,46)(H,41,45)(H,42,47)(H,43,49)(H,44,48)(H4,35,36,39)(H4,37,38,40)/t23-,24-,25-,26+/m0/s1
• InChIKey: ZPISGAMBASLHER-ASDGIDEWSA-N
• XLogP: -0.64
• TPSA: 288.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.74
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 155544214) is (2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O.

What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is ZPISGAMBASLHER-ASDGIDEWSA-N. The full InChI is InChI=1S/C32H52IN11O5/c1-19(45)41-23(9-5-15-39-31(35)36)28(47)42-24(10-6-16-40-32(37)38)29(48)44-26(18-21-11-13-22(33)14-12-21)30(49)43-25(27(34)46)17-20-7-3-2-4-8-20/h11-14,20,23-26H,2-10,15-18H2,1H3,(H2,34,46)(H,41,45)(H,42,47)(H,43,49)(H,44,48)(H4,35,36,39)(H4,37,38,40)/t23-,24-,25-,26+/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide?

(2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 797.74 g/mol, XLogP of -0.64, 20 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 155544214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).