(2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-(diaminomethylideneamino)-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide

C69H129N31O13S2 — CID 158843265

About (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-(diaminomethylideneamino)-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide

(2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-(diaminomethylideneamino)-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide (PubChem CID 158843265) has the molecular formula C69H129N31O13S2 and a molecular weight of 1665.13 g/mol. Its IUPAC name is (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-(diaminomethylideneamino)-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide.

Molecular Properties

• Compound Name: (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-(diaminomethylideneamino)-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide
• PubChem CID: 158843265
• Molecular Formula: C69H129N31O13S2
• Molecular Weight: 1665.13 g/mol
• Exact Mass: 1663.98
• IUPAC Name: (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-(diaminomethylideneamino)-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide
• SMILES: CCC(=O)N[C@@H](CSC)C(=O)C[C@@H](C)C(=O)NCC(=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)N[C@H](CCCN=C(N)N)C(=O)CC(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](CS)C(N)=O
• InChI: InChI=1S/C69H129N31O13S2/c1-4-55(107)96-49(37-115-3)50(102)29-38(2)57(109)95-35-44(101)30-39(13-5-21-87-62(71)72)58(110)97-45(17-9-25-91-66(79)80)51(103)31-40(14-6-22-88-63(73)74)59(111)98-46(18-10-26-92-67(81)82)52(104)32-41(15-7-23-89-64(75)76)60(112)99-47(19-11-27-93-68(83)84)53(105)33-42(16-8-24-90-65(77)78)61(113)100-48(20-12-28-94-69(85)86)54(106)34-43(36-114)56(70)108/h38-43,45-49,114H,4-37H2,1-3H3,(H2,70,108)(H,95,109)(H,96,107)(H,97,110)(H,98,111)(H,99,112)(H,100,113)(H4,71,72,87)(H4,73,74,88)(H4,75,76,89)(H4,77,78,90)(H4,79,80,91)(H4,81,82,92)(H4,83,84,93)(H4,85,86,94)/t38-,39+,40?,41?,42+,43-,45-,46-,47-,48-,49+/m1/s1
• InChIKey: VGFQRBGTEMZTQQ-OBACHEERSA-N
• XLogP: -7.38
• TPSA: 835.31 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 23
• Rotatable Bonds: 66
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1665.13
LogP ≤ 5	-7.38
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	23

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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-(diaminomethylideneamino)-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide?

The IUPAC name of (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-(diaminomethylideneamino)-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide (CID 158843265) is (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-(diaminomethylideneamino)-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide.

What is the SMILES notation for (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-(diaminomethylideneamino)-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide?

The canonical SMILES for (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-(diaminomethylideneamino)-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide is CCC(=O)N[C@@H](CSC)C(=O)C[C@@H](C)C(=O)NCC(=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)N[C@H](CCCN=C(N)N)C(=O)CC(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](CS)C(N)=O.

What is the InChIKey of (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-(diaminomethylideneamino)-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide?

The InChIKey is VGFQRBGTEMZTQQ-OBACHEERSA-N. The full InChI is InChI=1S/C69H129N31O13S2/c1-4-55(107)96-49(37-115-3)50(102)29-38(2)57(109)95-35-44(101)30-39(13-5-21-87-62(71)72)58(110)97-45(17-9-25-91-66(79)80)51(103)31-40(14-6-22-88-63(73)74)59(111)98-46(18-10-26-92-67(81)82)52(104)32-41(15-7-23-89-64(75)76)60(112)99-47(19-11-27-93-68(83)84)53(105)33-42(16-8-24-90-65(77)78)61(113)100-48(20-12-28-94-69(85)86)54(106)34-43(36-114)56(70)108/h38-43,45-49,114H,4-37H2,1-3H3,(H2,70,108)(H,95,109)(H,96,107)(H,97,110)(H,98,111)(H,99,112)(H,100,113)(H4,71,72,87)(H4,73,74,88)(H4,75,76,89)(H4,77,78,90)(H4,79,80,91)(H4,81,82,92)(H4,83,84,93)(H4,85,86,94)/t38-,39+,40?,41?,42+,43-,45-,46-,47-,48-,49+/m1/s1.

What are the key properties of (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-(diaminomethylideneamino)-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide?

(2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-(diaminomethylideneamino)-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide has a molecular weight of 1665.13 g/mol, XLogP of -7.38, 66 rotatable bonds, 24 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-(diaminomethylideneamino)-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanamide is sourced from PubChem (CID 158843265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).