(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-(tetradecanethioylamino)hexanamide

C49H87N13O7S — CID 155513154

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-(tetradecanethioylamino)hexanamide

(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-(tetradecanethioylamino)hexanamide (PubChem CID 155513154) has the molecular formula C49H87N13O7S and a molecular weight of 1002.39 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-(tetradecanethioylamino)hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-(tetradecanethioylamino)hexanamide
• PubChem CID: 155513154
• Molecular Formula: C49H87N13O7S
• Molecular Weight: 1002.39 g/mol
• Exact Mass: 1001.66
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-(tetradecanethioylamino)hexanamide
• SMILES: CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C49H87N13O7S/c1-5-7-8-9-10-11-12-13-14-15-16-24-41(70)55-29-18-17-21-38(60-47(69)42(33(3)6-2)62-46(68)37(58-34(4)63)22-19-30-56-48(51)52)44(66)59-39(23-20-31-57-49(53)54)45(67)61-40(43(50)65)32-35-25-27-36(64)28-26-35/h25-28,33,37-40,42,64H,5-24,29-32H2,1-4H3,(H2,50,65)(H,55,70)(H,58,63)(H,59,66)(H,60,69)(H,61,67)(H,62,68)(H4,51,52,56)(H4,53,54,57)/t33-,37-,38-,39-,40-,42-/m0/s1
• InChIKey: HEMQTRCOHWZDFV-ZRBKABKMSA-N
• XLogP: 2.81
• TPSA: 349.65 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.39
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	10

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-(tetradecanethioylamino)hexanamide (CID 155513154) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-(tetradecanethioylamino)hexanamide.

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

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-(tetradecanethioylamino)hexanamide is CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)[C@@H](C)CC)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 (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-(tetradecanethioylamino)hexanamide?

The InChIKey is HEMQTRCOHWZDFV-ZRBKABKMSA-N. The full InChI is InChI=1S/C49H87N13O7S/c1-5-7-8-9-10-11-12-13-14-15-16-24-41(70)55-29-18-17-21-38(60-47(69)42(33(3)6-2)62-46(68)37(58-34(4)63)22-19-30-56-48(51)52)44(66)59-39(23-20-31-57-49(53)54)45(67)61-40(43(50)65)32-35-25-27-36(64)28-26-35/h25-28,33,37-40,42,64H,5-24,29-32H2,1-4H3,(H2,50,65)(H,55,70)(H,58,63)(H,59,66)(H,60,69)(H,61,67)(H,62,68)(H4,51,52,56)(H4,53,54,57)/t33-,37-,38-,39-,40-,42-/m0/s1.

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

(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-(tetradecanethioylamino)hexanamide has a molecular weight of 1002.39 g/mol, XLogP of 2.81, 39 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-(tetradecanethioylamino)hexanamide is sourced from PubChem (CID 155513154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).