2-[3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-1-hydroxy-1-(propan-2-ylamino)ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-aminohexanamide

C74H123N17O18S2 — CID 146604913

About 2-[3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-1-hydroxy-1-(propan-2-ylamino)ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-aminohexanamide

2-[3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-1-hydroxy-1-(propan-2-ylamino)ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-aminohexanamide (PubChem CID 146604913) has the molecular formula C74H123N17O18S2 and a molecular weight of 1603.03 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-1-hydroxy-1-(propan-2-ylamino)ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-aminohexanamide.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-1-hydroxy-1-(propan-2-ylamino)ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-aminohexanamide
• PubChem CID: 146604913
• Molecular Formula: C74H123N17O18S2
• Molecular Weight: 1603.03 g/mol
• Exact Mass: 1601.87
• IUPAC Name: 2-[3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-1-hydroxy-1-(propan-2-ylamino)ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-aminohexanamide
• SMILES: CC(=O)NC(CCS)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCNC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NCC(=O)NC(CS)C(=O)NCC(O)(NCCOCCOCCOCCOCCOCCOCCC(=O)NC(CCCCN)C(N)=O)NC(C)C
• InChI: InChI=1S/C74H123N17O18S2/c1-49(2)79-27-11-9-16-58(88-72(102)62(44-52-19-22-56(93)23-20-52)90-71(101)60(25-42-110)84-51(5)92)69(99)87-59(17-12-28-80-73(77)78)70(100)89-61(45-53-18-21-54-13-6-7-14-55(54)43-53)67(97)81-46-65(95)86-63(47-111)68(98)82-48-74(103,91-50(3)4)83-29-31-105-33-35-107-37-39-109-41-40-108-38-36-106-34-32-104-30-24-64(94)85-57(66(76)96)15-8-10-26-75/h6-7,13-14,18-23,43,49-50,57-63,79,83,91,93,103,110-111H,8-12,15-17,24-42,44-48,75H2,1-5H3,(H2,76,96)(H,81,97)(H,82,98)(H,84,92)(H,85,94)(H,86,95)(H,87,99)(H,88,102)(H,89,100)(H,90,101)(H4,77,78,80)/t57?,58?,59-,60?,61?,62?,63?,74?/m1/s1
• InChIKey: SAQFIGATTXNJQU-SYGORVIHSA-N
• XLogP: -2.21
• TPSA: 527.34 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 25
• Rotatable Bonds: 63
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1603.03
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 2-[3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-1-hydroxy-1-(propan-2-ylamino)ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-aminohexanamide?

The IUPAC name of 2-[3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-1-hydroxy-1-(propan-2-ylamino)ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-aminohexanamide (CID 146604913) is 2-[3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-1-hydroxy-1-(propan-2-ylamino)ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-aminohexanamide.

What is the SMILES notation for 2-[3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-1-hydroxy-1-(propan-2-ylamino)ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-aminohexanamide?

The canonical SMILES for 2-[3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-1-hydroxy-1-(propan-2-ylamino)ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-aminohexanamide is CC(=O)NC(CCS)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCNC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NCC(=O)NC(CS)C(=O)NCC(O)(NCCOCCOCCOCCOCCOCCOCCC(=O)NC(CCCCN)C(N)=O)NC(C)C.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-1-hydroxy-1-(propan-2-ylamino)ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-aminohexanamide?

The InChIKey is SAQFIGATTXNJQU-SYGORVIHSA-N. The full InChI is InChI=1S/C74H123N17O18S2/c1-49(2)79-27-11-9-16-58(88-72(102)62(44-52-19-22-56(93)23-20-52)90-71(101)60(25-42-110)84-51(5)92)69(99)87-59(17-12-28-80-73(77)78)70(100)89-61(45-53-18-21-54-13-6-7-14-55(54)43-53)67(97)81-46-65(95)86-63(47-111)68(98)82-48-74(103,91-50(3)4)83-29-31-105-33-35-107-37-39-109-41-40-108-38-36-106-34-32-104-30-24-64(94)85-57(66(76)96)15-8-10-26-75/h6-7,13-14,18-23,43,49-50,57-63,79,83,91,93,103,110-111H,8-12,15-17,24-42,44-48,75H2,1-5H3,(H2,76,96)(H,81,97)(H,82,98)(H,84,92)(H,85,94)(H,86,95)(H,87,99)(H,88,102)(H,89,100)(H,90,101)(H4,77,78,80)/t57?,58?,59-,60?,61?,62?,63?,74?/m1/s1.

What are the key properties of 2-[3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-1-hydroxy-1-(propan-2-ylamino)ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-aminohexanamide?

2-[3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-1-hydroxy-1-(propan-2-ylamino)ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-aminohexanamide has a molecular weight of 1603.03 g/mol, XLogP of -2.21, 63 rotatable bonds, 20 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-1-hydroxy-1-(propan-2-ylamino)ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-aminohexanamide is sourced from PubChem (CID 146604913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).