(2R,5S)-5-acetamido-8-(1-aminoethylideneamino)-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;(2R,5S)-5-acetamido-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;methane

C95H185N43O16 — CID 158614427

About (2R,5S)-5-acetamido-8-(1-aminoethylideneamino)-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;(2R,5S)-5-acetamido-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;methane

(2R,5S)-5-acetamido-8-(1-aminoethylideneamino)-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;(2R,5S)-5-acetamido-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;methane (PubChem CID 158614427) has the molecular formula C95H185N43O16 and a molecular weight of 2185.81 g/mol. Its IUPAC name is (2R,5S)-5-acetamido-8-(1-aminoethylideneamino)-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;(2R,5S)-5-acetamido-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;methane.

Molecular Properties

• Compound Name: (2R,5S)-5-acetamido-8-(1-aminoethylideneamino)-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;(2R,5S)-5-acetamido-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;methane
• PubChem CID: 158614427
• Molecular Formula: C95H185N43O16
• Molecular Weight: 2185.81 g/mol
• Exact Mass: 2184.50
• IUPAC Name: (2R,5S)-5-acetamido-8-(1-aminoethylideneamino)-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;(2R,5S)-5-acetamido-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;methane
• SMILES: C.C.CC(=O)N[C@@H](CCC/N=C(\C)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)NCC(=O)C(C)C.CC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)NCC(=O)C(C)C
• InChI: InChI=1S/C47H89N21O8.C46H88N22O8.2CH4/c1-27(2)39(73)26-65-40(74)30(11-5-18-60-43(49)50)23-37(71)34(15-9-21-63-46(55)56)67-42(76)32(13-7-20-62-45(53)54)25-38(72)35(16-10-22-64-47(57)58)68-41(75)31(12-6-19-61-44(51)52)24-36(70)33(66-29(4)69)14-8-17-59-28(3)48;1-26(2)37(73)25-65-38(74)28(10-4-16-59-41(47)48)22-35(71)32(14-8-20-63-45(55)56)67-40(76)30(12-6-18-61-43(51)52)24-36(72)33(15-9-21-64-46(57)58)68-39(75)29(11-5-17-60-42(49)50)23-34(70)31(66-27(3)69)13-7-19-62-44(53)54;;/h27,30-35H,5-26H2,1-4H3,(H2,48,59)(H,65,74)(H,66,69)(H,67,76)(H,68,75)(H4,49,50,60)(H4,51,52,61)(H4,53,54,62)(H4,55,56,63)(H4,57,58,64);26,28-33H,4-25H2,1-3H3,(H,65,74)(H,66,69)(H,67,76)(H,68,75)(H4,47,48,59)(H4,49,50,60)(H4,51,52,61)(H4,53,54,62)(H4,55,56,63)(H4,57,58,64);2*1H4/t30-,31-,32-,33+,34+,35+;28?,29-,30-,31+,32+,33+;;/m11../s1
• InChIKey: HXFHQAQGWCWREL-RETJLKSMSA-N
• XLogP: -7.92
• TPSA: 1116.14 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 28
• Rotatable Bonds: 84
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2185.81
LogP ≤ 5	-7.92
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	28

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 (2R,5S)-5-acetamido-8-(1-aminoethylideneamino)-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;(2R,5S)-5-acetamido-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;methane?

The IUPAC name of (2R,5S)-5-acetamido-8-(1-aminoethylideneamino)-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;(2R,5S)-5-acetamido-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;methane (CID 158614427) is (2R,5S)-5-acetamido-8-(1-aminoethylideneamino)-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;(2R,5S)-5-acetamido-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;methane.

What is the SMILES notation for (2R,5S)-5-acetamido-8-(1-aminoethylideneamino)-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;(2R,5S)-5-acetamido-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;methane?

The canonical SMILES for (2R,5S)-5-acetamido-8-(1-aminoethylideneamino)-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;(2R,5S)-5-acetamido-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;methane is C.C.CC(=O)N[C@@H](CCC/N=C(\C)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)NCC(=O)C(C)C.CC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)NCC(=O)C(C)C.

What is the InChIKey of (2R,5S)-5-acetamido-8-(1-aminoethylideneamino)-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;(2R,5S)-5-acetamido-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;methane?

The InChIKey is HXFHQAQGWCWREL-RETJLKSMSA-N. The full InChI is InChI=1S/C47H89N21O8.C46H88N22O8.2CH4/c1-27(2)39(73)26-65-40(74)30(11-5-18-60-43(49)50)23-37(71)34(15-9-21-63-46(55)56)67-42(76)32(13-7-20-62-45(53)54)25-38(72)35(16-10-22-64-47(57)58)68-41(75)31(12-6-19-61-44(51)52)24-36(70)33(66-29(4)69)14-8-17-59-28(3)48;1-26(2)37(73)25-65-38(74)28(10-4-16-59-41(47)48)22-35(71)32(14-8-20-63-45(55)56)67-40(76)30(12-6-18-61-43(51)52)24-36(72)33(15-9-21-64-46(57)58)68-39(75)29(11-5-17-60-42(49)50)23-34(70)31(66-27(3)69)13-7-19-62-44(53)54;;/h27,30-35H,5-26H2,1-4H3,(H2,48,59)(H,65,74)(H,66,69)(H,67,76)(H,68,75)(H4,49,50,60)(H4,51,52,61)(H4,53,54,62)(H4,55,56,63)(H4,57,58,64);26,28-33H,4-25H2,1-3H3,(H,65,74)(H,66,69)(H,67,76)(H,68,75)(H4,47,48,59)(H4,49,50,60)(H4,51,52,61)(H4,53,54,62)(H4,55,56,63)(H4,57,58,64);2*1H4/t30-,31-,32-,33+,34+,35+;28?,29-,30-,31+,32+,33+;;/m11../s1.

What are the key properties of (2R,5S)-5-acetamido-8-(1-aminoethylideneamino)-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;(2R,5S)-5-acetamido-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;methane?

(2R,5S)-5-acetamido-8-(1-aminoethylideneamino)-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;(2R,5S)-5-acetamido-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;methane has a molecular weight of 2185.81 g/mol, XLogP of -7.92, 84 rotatable bonds, 31 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-acetamido-8-(1-aminoethylideneamino)-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;(2R,5S)-5-acetamido-N-[(4S,7R)-7-[[(4S,7R)-1,10-bis(diaminomethylideneamino)-7-[(3-methyl-2-oxobutyl)carbamoyl]-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;methane is sourced from PubChem (CID 158614427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).