(2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide

C54H90N18O12S — CID 16663611

About (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide (PubChem CID 16663611) has the molecular formula C54H90N18O12S and a molecular weight of 1215.49 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 16663611
• Molecular Formula: C54H90N18O12S
• Molecular Weight: 1215.49 g/mol
• Exact Mass: 1214.67
• IUPAC Name: (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C)[C@@H](C)O
• InChI: InChI=1S/C54H90N18O12S/c1-30(2)27-38(70-85(83,84)41-22-11-15-33-34(41)16-10-20-39(33)71(6)7)52(82)72-26-14-21-40(72)49(79)66-36(17-8-9-23-55)48(78)69-45(32(5)73)50(80)64-28-42(74)63-29-43(75)68-44(31(3)4)51(81)67-37(19-13-25-62-54(59)60)47(77)65-35(46(56)76)18-12-24-61-53(57)58/h10-11,15-16,20,22,30-32,35-38,40,44-45,70,73H,8-9,12-14,17-19,21,23-29,55H2,1-7H3,(H2,56,76)(H,63,74)(H,64,80)(H,65,77)(H,66,79)(H,67,81)(H,68,75)(H,69,78)(H4,57,58,61)(H4,59,60,62)/t32-,35+,36+,37+,38+,40+,44+,45+/m1/s1
• InChIKey: KSYFESQWXHBFOY-IZTJNWHRSA-N
• XLogP: -4.00
• TPSA: 491.56 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.49
LogP ≤ 5	-4.00
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide (CID 16663611) is (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C)[C@@H](C)O.

What is the InChIKey of (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is KSYFESQWXHBFOY-IZTJNWHRSA-N. The full InChI is InChI=1S/C54H90N18O12S/c1-30(2)27-38(70-85(83,84)41-22-11-15-33-34(41)16-10-20-39(33)71(6)7)52(82)72-26-14-21-40(72)49(79)66-36(17-8-9-23-55)48(78)69-45(32(5)73)50(80)64-28-42(74)63-29-43(75)68-44(31(3)4)51(81)67-37(19-13-25-62-54(59)60)47(77)65-35(46(56)76)18-12-24-61-53(57)58/h10-11,15-16,20,22,30-32,35-38,40,44-45,70,73H,8-9,12-14,17-19,21,23-29,55H2,1-7H3,(H2,56,76)(H,63,74)(H,64,80)(H,65,77)(H,66,79)(H,67,81)(H,68,75)(H,69,78)(H4,57,58,61)(H4,59,60,62)/t32-,35+,36+,37+,38+,40+,44+,45+/m1/s1.

What are the key properties of (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1215.49 g/mol, XLogP of -4.00, 36 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-6-amino-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 16663611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).