(2S)-1-(adamantane-1-carbonyl)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide

C58H102N10O9 — CID 175484194

About (2S)-1-(adamantane-1-carbonyl)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-(adamantane-1-carbonyl)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 175484194) has the molecular formula C58H102N10O9 and a molecular weight of 1083.51 g/mol. Its IUPAC name is (2S)-1-(adamantane-1-carbonyl)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(adamantane-1-carbonyl)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 175484194
• Molecular Formula: C58H102N10O9
• Molecular Weight: 1083.51 g/mol
• Exact Mass: 1082.78
• IUPAC Name: (2S)-1-(adamantane-1-carbonyl)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCCCCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)N[C@@H](C)CN(C)C
• InChI: InChI=1S/C58H102N10O9/c1-15-16-17-18-19-20-22-42(61-50(73)45-23-21-26-68(45)54(77)58-32-39-29-40(33-58)31-41(30-39)34-58)47(70)62-43(27-36(2)3)48(71)64-56(9,10)52(75)63-44(28-37(4)5)49(72)65-57(11,12)53(76)66-55(7,8)51(74)59-25-24-46(69)60-38(6)35-67(13)14/h36-45H,15-35H2,1-14H3,(H,59,74)(H,60,69)(H,61,73)(H,62,70)(H,63,75)(H,64,71)(H,65,72)(H,66,76)/t38-,39?,40?,41?,42-,43-,44-,45-,58?/m0/s1
• InChIKey: CCMMEVMZQFMSLT-TVIOUIEMSA-N
• XLogP: 4.75
• TPSA: 256.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.51
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(adamantane-1-carbonyl)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(adamantane-1-carbonyl)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide (CID 175484194) is (2S)-1-(adamantane-1-carbonyl)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(adamantane-1-carbonyl)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(adamantane-1-carbonyl)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide is CCCCCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)N[C@@H](C)CN(C)C.

What is the InChIKey of (2S)-1-(adamantane-1-carbonyl)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is CCMMEVMZQFMSLT-TVIOUIEMSA-N. The full InChI is InChI=1S/C58H102N10O9/c1-15-16-17-18-19-20-22-42(61-50(73)45-23-21-26-68(45)54(77)58-32-39-29-40(33-58)31-41(30-39)34-58)47(70)62-43(27-36(2)3)48(71)64-56(9,10)52(75)63-44(28-37(4)5)49(72)65-57(11,12)53(76)66-55(7,8)51(74)59-25-24-46(69)60-38(6)35-67(13)14/h36-45H,15-35H2,1-14H3,(H,59,74)(H,60,69)(H,61,73)(H,62,70)(H,63,75)(H,64,71)(H,65,72)(H,66,76)/t38-,39?,40?,41?,42-,43-,44-,45-,58?/m0/s1.

What are the key properties of (2S)-1-(adamantane-1-carbonyl)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-(adamantane-1-carbonyl)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1083.51 g/mol, XLogP of 4.75, 31 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(adamantane-1-carbonyl)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175484194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).