CID 101015808

C32H52N15O12Se — CID 101015808

IUPAC—

SMILESC[C@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C[Se])C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O

InChIInChI=1S/C32H52N15O12Se/c1-14(42-24(51)10-40-26(53)16(33)8-23(35)50)25(52)43-18(4-5-22(34)49)28(55)47-21(12-60)30(57)46-20(11-48)29(56)44-17(3-2-6-39-32(36)37)27(54)45-19(31(58)59)7-15-9-38-13-41-15/h9,13-14,16-21,48H,2-8,10-12,33H2,1H3,(H2,34,49)(H2,35,50)(H,38,41)(H,40,53)(H,42,51)(H,43,52)(H,44,56)(H,45,54)(H,46,57)(H,47,55)(H,58,59)(H4,36,37,39)/t14-,16-,17-,18-,19-,20-,21-/m0/s1

InChIKeyIPCUWIGHDWMALS-NGFSFWIMSA-N

MW917.82 g/mol

LogP-8.82

Rot. Bonds28

About CID 101015808

CID 101015808 (PubChem CID 101015808) has the molecular formula C32H52N15O12Se and a molecular weight of 917.82 g/mol.

Molecular Properties

Compound Name	CID 101015808
PubChem CID	101015808
Molecular Formula	C32H52N15O12Se
Molecular Weight	917.82 g/mol
Exact Mass	918.31
IUPAC Name	—
SMILES	C[C@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C[Se])C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChI	InChI=1S/C32H52N15O12Se/c1-14(42-24(51)10-40-26(53)16(33)8-23(35)50)25(52)43-18(4-5-22(34)49)28(55)47-21(12-60)30(57)46-20(11-48)29(56)44-17(3-2-6-39-32(36)37)27(54)45-19(31(58)59)7-15-9-38-13-41-15/h9,13-14,16-21,48H,2-8,10-12,33H2,1H3,(H2,34,49)(H2,35,50)(H,38,41)(H,40,53)(H,42,51)(H,43,52)(H,44,56)(H,45,54)(H,46,57)(H,47,55)(H,58,59)(H4,36,37,39)/t14-,16-,17-,18-,19-,20-,21-/m0/s1
InChIKey	IPCUWIGHDWMALS-NGFSFWIMSA-N
XLogP	-8.82
TPSA	466.51 Å²
H-Bond Donors	15
H-Bond Acceptors	14
Rotatable Bonds	28
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.82
LogP ≤ 5	-8.82
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 101015808?

The IUPAC name of CID 101015808 (CID 101015808) is not available.

What is the SMILES notation for CID 101015808?

The canonical SMILES for CID 101015808 is C[C@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C[Se])C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of CID 101015808?

The InChIKey is IPCUWIGHDWMALS-NGFSFWIMSA-N. The full InChI is InChI=1S/C32H52N15O12Se/c1-14(42-24(51)10-40-26(53)16(33)8-23(35)50)25(52)43-18(4-5-22(34)49)28(55)47-21(12-60)30(57)46-20(11-48)29(56)44-17(3-2-6-39-32(36)37)27(54)45-19(31(58)59)7-15-9-38-13-41-15/h9,13-14,16-21,48H,2-8,10-12,33H2,1H3,(H2,34,49)(H2,35,50)(H,38,41)(H,40,53)(H,42,51)(H,43,52)(H,44,56)(H,45,54)(H,46,57)(H,47,55)(H,58,59)(H4,36,37,39)/t14-,16-,17-,18-,19-,20-,21-/m0/s1.

What are the key properties of CID 101015808?

CID 101015808 has a molecular weight of 917.82 g/mol, XLogP of -8.82, 28 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 101015808 is sourced from PubChem (CID 101015808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).