N-[(5S)-5-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide

C50H74N16O8 — CID 155520367

About N-[(5S)-5-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide

N-[(5S)-5-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide (PubChem CID 155520367) has the molecular formula C50H74N16O8 and a molecular weight of 1027.25 g/mol. Its IUPAC name is N-[(5S)-5-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide.

Molecular Properties

• Compound Name: N-[(5S)-5-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
• PubChem CID: 155520367
• Molecular Formula: C50H74N16O8
• Molecular Weight: 1027.25 g/mol
• Exact Mass: 1026.59
• IUPAC Name: N-[(5S)-5-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C50H74N16O8/c1-6-30(2)42(63-47(73)38(59-31(3)67)12-9-27-57-49(52)53)48(74)61-39(11-7-8-26-56-44(70)33-16-18-34(19-17-33)64-65-35-20-22-36(23-21-35)66(4)5)45(71)60-40(13-10-28-58-50(54)55)46(72)62-41(43(51)69)29-32-14-24-37(68)25-15-32/h14-25,30,38-42,68H,6-13,26-29H2,1-5H3,(H2,51,69)(H,56,70)(H,59,67)(H,60,71)(H,61,74)(H,62,72)(H,63,73)(H4,52,53,57)(H4,54,55,58)/b65-64+/t30-,38-,39-,40-,41-,42-/m0/s1
• InChIKey: IZKFRPWDMYBAMS-YGESQRHESA-N
• XLogP: 1.10
• TPSA: 394.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.25
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide?

The IUPAC name of N-[(5S)-5-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide (CID 155520367) is N-[(5S)-5-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide.

What is the SMILES notation for N-[(5S)-5-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide?

The canonical SMILES for N-[(5S)-5-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide is CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of N-[(5S)-5-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide?

The InChIKey is IZKFRPWDMYBAMS-YGESQRHESA-N. The full InChI is InChI=1S/C50H74N16O8/c1-6-30(2)42(63-47(73)38(59-31(3)67)12-9-27-57-49(52)53)48(74)61-39(11-7-8-26-56-44(70)33-16-18-34(19-17-33)64-65-35-20-22-36(23-21-35)66(4)5)45(71)60-40(13-10-28-58-50(54)55)46(72)62-41(43(51)69)29-32-14-24-37(68)25-15-32/h14-25,30,38-42,68H,6-13,26-29H2,1-5H3,(H2,51,69)(H,56,70)(H,59,67)(H,60,71)(H,61,74)(H,62,72)(H,63,73)(H4,52,53,57)(H4,54,55,58)/b65-64+/t30-,38-,39-,40-,41-,42-/m0/s1.

What are the key properties of N-[(5S)-5-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide?

N-[(5S)-5-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide has a molecular weight of 1027.25 g/mol, XLogP of 1.10, 31 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-5-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide is sourced from PubChem (CID 155520367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).