(2S)-N-[2-[2-[[amino-[2-[[2-[[(2R)-3-methyl-2-[[2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]ethylamino]methylidene]amino]ethylamino]-2-oxoethyl]-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-phenylpropanoyl]amino]-3-methylbutanamide

C60H77N13O8S2 — CID 129083699

About (2S)-N-[2-[2-[[amino-[2-[[2-[[(2R)-3-methyl-2-[[2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]ethylamino]methylidene]amino]ethylamino]-2-oxoethyl]-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-phenylpropanoyl]amino]-3-methylbutanamide

(2S)-N-[2-[2-[[amino-[2-[[2-[[(2R)-3-methyl-2-[[2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]ethylamino]methylidene]amino]ethylamino]-2-oxoethyl]-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-phenylpropanoyl]amino]-3-methylbutanamide (PubChem CID 129083699) has the molecular formula C60H77N13O8S2 and a molecular weight of 1172.49 g/mol. Its IUPAC name is (2S)-N-[2-[2-[[amino-[2-[[2-[[(2R)-3-methyl-2-[[2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]ethylamino]methylidene]amino]ethylamino]-2-oxoethyl]-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-phenylpropanoyl]amino]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[2-[[amino-[2-[[2-[[(2R)-3-methyl-2-[[2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]ethylamino]methylidene]amino]ethylamino]-2-oxoethyl]-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-phenylpropanoyl]amino]-3-methylbutanamide
• PubChem CID: 129083699
• Molecular Formula: C60H77N13O8S2
• Molecular Weight: 1172.49 g/mol
• Exact Mass: 1171.55
• IUPAC Name: (2S)-N-[2-[2-[[amino-[2-[[2-[[(2R)-3-methyl-2-[[2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]ethylamino]methylidene]amino]ethylamino]-2-oxoethyl]-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-phenylpropanoyl]amino]-3-methylbutanamide
• SMILES: CNc1cccc2c(S(=O)(=O)NC(Cc3ccccc3)C(=O)N[C@@H](C(=O)NCC(=O)NCCN/C(N)=N/CCNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NSc3cccc4c(N(C)C)cccc34)C(C)C)C(C)C)cccc12
• InChI: InChI=1S/C60H77N13O8S2/c1-38(2)54(69-56(76)47(34-40-18-10-8-11-19-40)71-82-50-28-16-23-43-44(50)24-15-27-49(43)73(6)7)58(78)67-36-52(74)63-30-32-65-60(61)66-33-31-64-53(75)37-68-59(79)55(39(3)4)70-57(77)48(35-41-20-12-9-13-21-41)72-83(80,81)51-29-17-22-42-45(51)25-14-26-46(42)62-5/h8-29,38-39,47-48,54-55,62,71-72H,30-37H2,1-7H3,(H,63,74)(H,64,75)(H,67,78)(H,68,79)(H,69,76)(H,70,77)(H3,61,65,66)/t47-,48?,54-,55+/m0/s1
• InChIKey: NBWLJRSWGLFUEF-XYHIJGFMSA-N
• XLogP: 3.55
• TPSA: 298.48 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.49
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-[[amino-[2-[[2-[[(2R)-3-methyl-2-[[2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]ethylamino]methylidene]amino]ethylamino]-2-oxoethyl]-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-phenylpropanoyl]amino]-3-methylbutanamide?

The IUPAC name of (2S)-N-[2-[2-[[amino-[2-[[2-[[(2R)-3-methyl-2-[[2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]ethylamino]methylidene]amino]ethylamino]-2-oxoethyl]-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-phenylpropanoyl]amino]-3-methylbutanamide (CID 129083699) is (2S)-N-[2-[2-[[amino-[2-[[2-[[(2R)-3-methyl-2-[[2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]ethylamino]methylidene]amino]ethylamino]-2-oxoethyl]-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-phenylpropanoyl]amino]-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[2-[2-[[amino-[2-[[2-[[(2R)-3-methyl-2-[[2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]ethylamino]methylidene]amino]ethylamino]-2-oxoethyl]-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-phenylpropanoyl]amino]-3-methylbutanamide?

The canonical SMILES for (2S)-N-[2-[2-[[amino-[2-[[2-[[(2R)-3-methyl-2-[[2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]ethylamino]methylidene]amino]ethylamino]-2-oxoethyl]-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-phenylpropanoyl]amino]-3-methylbutanamide is CNc1cccc2c(S(=O)(=O)NC(Cc3ccccc3)C(=O)N[C@@H](C(=O)NCC(=O)NCCN/C(N)=N/CCNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NSc3cccc4c(N(C)C)cccc34)C(C)C)C(C)C)cccc12.

What is the InChIKey of (2S)-N-[2-[2-[[amino-[2-[[2-[[(2R)-3-methyl-2-[[2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]ethylamino]methylidene]amino]ethylamino]-2-oxoethyl]-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-phenylpropanoyl]amino]-3-methylbutanamide?

The InChIKey is NBWLJRSWGLFUEF-XYHIJGFMSA-N. The full InChI is InChI=1S/C60H77N13O8S2/c1-38(2)54(69-56(76)47(34-40-18-10-8-11-19-40)71-82-50-28-16-23-43-44(50)24-15-27-49(43)73(6)7)58(78)67-36-52(74)63-30-32-65-60(61)66-33-31-64-53(75)37-68-59(79)55(39(3)4)70-57(77)48(35-41-20-12-9-13-21-41)72-83(80,81)51-29-17-22-42-45(51)25-14-26-46(42)62-5/h8-29,38-39,47-48,54-55,62,71-72H,30-37H2,1-7H3,(H,63,74)(H,64,75)(H,67,78)(H,68,79)(H,69,76)(H,70,77)(H3,61,65,66)/t47-,48?,54-,55+/m0/s1.

What are the key properties of (2S)-N-[2-[2-[[amino-[2-[[2-[[(2R)-3-methyl-2-[[2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]ethylamino]methylidene]amino]ethylamino]-2-oxoethyl]-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-phenylpropanoyl]amino]-3-methylbutanamide?

(2S)-N-[2-[2-[[amino-[2-[[2-[[(2R)-3-methyl-2-[[2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]ethylamino]methylidene]amino]ethylamino]-2-oxoethyl]-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-phenylpropanoyl]amino]-3-methylbutanamide has a molecular weight of 1172.49 g/mol, XLogP of 3.55, 30 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[2-[[amino-[2-[[2-[[(2R)-3-methyl-2-[[2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]ethylamino]methylidene]amino]ethylamino]-2-oxoethyl]-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-phenylpropanoyl]amino]-3-methylbutanamide is sourced from PubChem (CID 129083699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).