(2S)-N-[6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyloctanoyl)pyrrolidine-2-carboxamide

C57H104N10O12 — CID 10606206

About (2S)-N-[6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyloctanoyl)pyrrolidine-2-carboxamide

(2S)-N-[6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyloctanoyl)pyrrolidine-2-carboxamide (PubChem CID 10606206) has the molecular formula C57H104N10O12 and a molecular weight of 1121.52 g/mol. Its IUPAC name is (2S)-N-[6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyloctanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyloctanoyl)pyrrolidine-2-carboxamide
• PubChem CID: 10606206
• Molecular Formula: C57H104N10O12
• Molecular Weight: 1121.52 g/mol
• Exact Mass: 1120.78
• IUPAC Name: (2S)-N-[6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyloctanoyl)pyrrolidine-2-carboxamide
• SMILES: CCCCCCC(C)C(=O)N1CCC[C@H]1C(=O)NC(CC(C)CC(O)CC(=O)CC)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)CN(C)CCO)[C@@H](C)CC)C(C)C
• InChI: InChI=1S/C57H104N10O12/c1-18-21-22-23-25-37(8)51(76)67-27-24-26-43(67)48(73)60-42(31-35(6)30-41(70)32-40(69)20-3)47(72)59-39(10)46(71)63-55(11,12)53(78)62-44(34(4)5)49(74)61-45(36(7)19-2)50(75)64-57(15,16)54(79)65-56(13,14)52(77)58-38(9)33-66(17)28-29-68/h34-39,41-45,68,70H,18-33H2,1-17H3,(H,58,77)(H,59,72)(H,60,73)(H,61,74)(H,62,78)(H,63,71)(H,64,75)(H,65,79)/t35?,36-,37?,38?,39-,41?,42?,43-,44-,45-/m0/s1
• InChIKey: GNSCNHAITDDGKB-LIQKKAMCSA-N
• XLogP: 2.50
• TPSA: 313.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.52
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyloctanoyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyloctanoyl)pyrrolidine-2-carboxamide (CID 10606206) is (2S)-N-[6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyloctanoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyloctanoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyloctanoyl)pyrrolidine-2-carboxamide is CCCCCCC(C)C(=O)N1CCC[C@H]1C(=O)NC(CC(C)CC(O)CC(=O)CC)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)CN(C)CCO)[C@@H](C)CC)C(C)C.

What is the InChIKey of (2S)-N-[6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyloctanoyl)pyrrolidine-2-carboxamide?

The InChIKey is GNSCNHAITDDGKB-LIQKKAMCSA-N. The full InChI is InChI=1S/C57H104N10O12/c1-18-21-22-23-25-37(8)51(76)67-27-24-26-43(67)48(73)60-42(31-35(6)30-41(70)32-40(69)20-3)47(72)59-39(10)46(71)63-55(11,12)53(78)62-44(34(4)5)49(74)61-45(36(7)19-2)50(75)64-57(15,16)54(79)65-56(13,14)52(77)58-38(9)33-66(17)28-29-68/h34-39,41-45,68,70H,18-33H2,1-17H3,(H,58,77)(H,59,72)(H,60,73)(H,61,74)(H,62,78)(H,63,71)(H,64,75)(H,65,79)/t35?,36-,37?,38?,39-,41?,42?,43-,44-,45-/m0/s1.

What are the key properties of (2S)-N-[6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyloctanoyl)pyrrolidine-2-carboxamide?

(2S)-N-[6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyloctanoyl)pyrrolidine-2-carboxamide has a molecular weight of 1121.52 g/mol, XLogP of 2.50, 36 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[6-hydroxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3S)-1-[[1-[[1-[1-[2-hydroxyethyl(methyl)amino]propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyloctanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10606206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).