(2S)-N-[(2R)-1-[[(2S)-1-[[(2R)-5-amino-1-[[(3S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dodecanoylamino)pentanediamide

C54H95N13O13 — CID 164961317

About (2S)-N-[(2R)-1-[[(2S)-1-[[(2R)-5-amino-1-[[(3S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dodecanoylamino)pentanediamide

(2S)-N-[(2R)-1-[[(2S)-1-[[(2R)-5-amino-1-[[(3S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dodecanoylamino)pentanediamide (PubChem CID 164961317) has the molecular formula C54H95N13O13 and a molecular weight of 1134.43 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[[(2S)-1-[[(2R)-5-amino-1-[[(3S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dodecanoylamino)pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-[[(2S)-1-[[(2R)-5-amino-1-[[(3S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dodecanoylamino)pentanediamide
• PubChem CID: 164961317
• Molecular Formula: C54H95N13O13
• Molecular Weight: 1134.43 g/mol
• Exact Mass: 1133.72
• IUPAC Name: (2S)-N-[(2R)-1-[[(2S)-1-[[(2R)-5-amino-1-[[(3S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dodecanoylamino)pentanediamide
• SMILES: CCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@H](CCC(N)=O)C(=O)NC(C(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)=O)C(C)C)C(C)O)[C@@H](C)CC)C(C)O
• InChI: InChI=1S/C54H95N13O13/c1-9-11-12-13-14-15-16-17-18-22-43(73)60-38(23-25-41(56)71)48(74)63-40(28-36-29-58-30-59-36)51(77)66-46(34(7)69)53(79)62-39(24-26-42(57)72)50(76)65-45(32(5)10-2)52(78)67-47(35(8)70)54(80)61-37(21-19-20-27-55)49(75)64-44(31(3)4)33(6)68/h29-32,34-35,37-40,44-47,69-70H,9-28,55H2,1-8H3,(H2,56,71)(H2,57,72)(H,58,59)(H,60,73)(H,61,80)(H,62,79)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,78)/t32-,34?,35?,37-,38-,39+,40+,44+,45?,46-,47+/m0/s1
• InChIKey: BWOHYERHNZDOLH-SXCJSTAWSA-N
• XLogP: -0.54
• TPSA: 431.21 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 43
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.43
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-[[(2S)-1-[[(2R)-5-amino-1-[[(3S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dodecanoylamino)pentanediamide?

The IUPAC name of (2S)-N-[(2R)-1-[[(2S)-1-[[(2R)-5-amino-1-[[(3S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dodecanoylamino)pentanediamide (CID 164961317) is (2S)-N-[(2R)-1-[[(2S)-1-[[(2R)-5-amino-1-[[(3S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dodecanoylamino)pentanediamide.

What is the SMILES notation for (2S)-N-[(2R)-1-[[(2S)-1-[[(2R)-5-amino-1-[[(3S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dodecanoylamino)pentanediamide?

The canonical SMILES for (2S)-N-[(2R)-1-[[(2S)-1-[[(2R)-5-amino-1-[[(3S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dodecanoylamino)pentanediamide is CCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@H](CCC(N)=O)C(=O)NC(C(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)=O)C(C)C)C(C)O)[C@@H](C)CC)C(C)O.

What is the InChIKey of (2S)-N-[(2R)-1-[[(2S)-1-[[(2R)-5-amino-1-[[(3S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dodecanoylamino)pentanediamide?

The InChIKey is BWOHYERHNZDOLH-SXCJSTAWSA-N. The full InChI is InChI=1S/C54H95N13O13/c1-9-11-12-13-14-15-16-17-18-22-43(73)60-38(23-25-41(56)71)48(74)63-40(28-36-29-58-30-59-36)51(77)66-46(34(7)69)53(79)62-39(24-26-42(57)72)50(76)65-45(32(5)10-2)52(78)67-47(35(8)70)54(80)61-37(21-19-20-27-55)49(75)64-44(31(3)4)33(6)68/h29-32,34-35,37-40,44-47,69-70H,9-28,55H2,1-8H3,(H2,56,71)(H2,57,72)(H,58,59)(H,60,73)(H,61,80)(H,62,79)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,78)/t32-,34?,35?,37-,38-,39+,40+,44+,45?,46-,47+/m0/s1.

What are the key properties of (2S)-N-[(2R)-1-[[(2S)-1-[[(2R)-5-amino-1-[[(3S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dodecanoylamino)pentanediamide?

(2S)-N-[(2R)-1-[[(2S)-1-[[(2R)-5-amino-1-[[(3S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dodecanoylamino)pentanediamide has a molecular weight of 1134.43 g/mol, XLogP of -0.54, 43 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-[[(2S)-1-[[(2R)-5-amino-1-[[(3S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dodecanoylamino)pentanediamide is sourced from PubChem (CID 164961317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).