(4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-8-[[(2S,5S,6R)-5-[[(4S,7R)-10-amino-7-carbamoyl-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]carbamoyl]-1-carboxy-6-hydroxy-3-oxoheptan-2-yl]amino]-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid

C74H128N18O22 — CID 58528446

About (4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-8-[[(2S,5S,6R)-5-[[(4S,7R)-10-amino-7-carbamoyl-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]carbamoyl]-1-carboxy-6-hydroxy-3-oxoheptan-2-yl]amino]-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid

(4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-8-[[(2S,5S,6R)-5-[[(4S,7R)-10-amino-7-carbamoyl-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]carbamoyl]-1-carboxy-6-hydroxy-3-oxoheptan-2-yl]amino]-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid (PubChem CID 58528446) has the molecular formula C74H128N18O22 and a molecular weight of 1621.94 g/mol. Its IUPAC name is (4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-8-[[(2S,5S,6R)-5-[[(4S,7R)-10-amino-7-carbamoyl-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]carbamoyl]-1-carboxy-6-hydroxy-3-oxoheptan-2-yl]amino]-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid.

Molecular Properties

• Compound Name: (4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-8-[[(2S,5S,6R)-5-[[(4S,7R)-10-amino-7-carbamoyl-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]carbamoyl]-1-carboxy-6-hydroxy-3-oxoheptan-2-yl]amino]-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid
• PubChem CID: 58528446
• Molecular Formula: C74H128N18O22
• Molecular Weight: 1621.94 g/mol
• Exact Mass: 1620.95
• IUPAC Name: (4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-8-[[(2S,5S,6R)-5-[[(4S,7R)-10-amino-7-carbamoyl-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]carbamoyl]-1-carboxy-6-hydroxy-3-oxoheptan-2-yl]amino]-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O)[C@@H](C)O
• InChI: InChI=1S/C74H128N18O22/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24-62(104)88-50(21-18-31-84-72(78)79)56(98)35-46(26-30-64(106)107)68(111)92-66(44(4)95)59(101)36-47(38-61(76)103)69(112)87-42(2)54(96)27-29-63(105)89-51(22-19-32-85-73(80)81)57(99)37-48(41-93)70(113)91-53(40-65(108)109)58(100)39-49(43(3)94)71(114)90-52(23-20-33-86-74(82)83)55(97)34-45(67(77)110)25-28-60(75)102/h42-53,66,93-95H,5-41H2,1-4H3,(H2,75,102)(H2,76,103)(H2,77,110)(H,87,112)(H,88,104)(H,89,105)(H,90,114)(H,91,113)(H,92,111)(H,106,107)(H,108,109)(H4,78,79,84)(H4,80,81,85)(H4,82,83,86)/t42-,43+,44+,45+,46+,47-,48-,49-,50-,51-,52-,53-,66-/m0/s1
• InChIKey: WAIZFWMJNWSORS-WMRMIAPESA-N
• XLogP: -2.50
• TPSA: 734.78 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 23
• Rotatable Bonds: 69
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1621.94
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	20
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'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-8-[[(2S,5S,6R)-5-[[(4S,7R)-10-amino-7-carbamoyl-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]carbamoyl]-1-carboxy-6-hydroxy-3-oxoheptan-2-yl]amino]-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid?

The IUPAC name of (4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-8-[[(2S,5S,6R)-5-[[(4S,7R)-10-amino-7-carbamoyl-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]carbamoyl]-1-carboxy-6-hydroxy-3-oxoheptan-2-yl]amino]-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid (CID 58528446) is (4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-8-[[(2S,5S,6R)-5-[[(4S,7R)-10-amino-7-carbamoyl-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]carbamoyl]-1-carboxy-6-hydroxy-3-oxoheptan-2-yl]amino]-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid.

What is the SMILES notation for (4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-8-[[(2S,5S,6R)-5-[[(4S,7R)-10-amino-7-carbamoyl-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]carbamoyl]-1-carboxy-6-hydroxy-3-oxoheptan-2-yl]amino]-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid?

The canonical SMILES for (4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-8-[[(2S,5S,6R)-5-[[(4S,7R)-10-amino-7-carbamoyl-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]carbamoyl]-1-carboxy-6-hydroxy-3-oxoheptan-2-yl]amino]-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O)[C@@H](C)O.

What is the InChIKey of (4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-8-[[(2S,5S,6R)-5-[[(4S,7R)-10-amino-7-carbamoyl-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]carbamoyl]-1-carboxy-6-hydroxy-3-oxoheptan-2-yl]amino]-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid?

The InChIKey is WAIZFWMJNWSORS-WMRMIAPESA-N. The full InChI is InChI=1S/C74H128N18O22/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24-62(104)88-50(21-18-31-84-72(78)79)56(98)35-46(26-30-64(106)107)68(111)92-66(44(4)95)59(101)36-47(38-61(76)103)69(112)87-42(2)54(96)27-29-63(105)89-51(22-19-32-85-73(80)81)57(99)37-48(41-93)70(113)91-53(40-65(108)109)58(100)39-49(43(3)94)71(114)90-52(23-20-33-86-74(82)83)55(97)34-45(67(77)110)25-28-60(75)102/h42-53,66,93-95H,5-41H2,1-4H3,(H2,75,102)(H2,76,103)(H2,77,110)(H,87,112)(H,88,104)(H,89,105)(H,90,114)(H,91,113)(H,92,111)(H,106,107)(H,108,109)(H4,78,79,84)(H4,80,81,85)(H4,82,83,86)/t42-,43+,44+,45+,46+,47-,48-,49-,50-,51-,52-,53-,66-/m0/s1.

What are the key properties of (4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-8-[[(2S,5S,6R)-5-[[(4S,7R)-10-amino-7-carbamoyl-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]carbamoyl]-1-carboxy-6-hydroxy-3-oxoheptan-2-yl]amino]-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid?

(4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-8-[[(2S,5S,6R)-5-[[(4S,7R)-10-amino-7-carbamoyl-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]carbamoyl]-1-carboxy-6-hydroxy-3-oxoheptan-2-yl]amino]-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid has a molecular weight of 1621.94 g/mol, XLogP of -2.50, 69 rotatable bonds, 20 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-8-[[(2S,5S,6R)-5-[[(4S,7R)-10-amino-7-carbamoyl-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]carbamoyl]-1-carboxy-6-hydroxy-3-oxoheptan-2-yl]amino]-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid is sourced from PubChem (CID 58528446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).