(2S)-2-(methylamino)-N-[(2S,5S,11S,20S,23S,29S)-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-2,20-diphenyl-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]propanamide

C48H66N14O6 — CID 46830178

IUPAC(2S)-2-(methylamino)-N-[(2S,5S,11S,20S,23S,29S)-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-2,20-diphenyl-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCCCn2cc(nn2)[C@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCCn2cc(nn2)[C@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C48H66N14O6/c1-31(49-3)43(63)51-35-21-11-13-25-59-29-37(55-57-59)42(34-19-9-6-10-20-34)54-46(66)40-24-16-28-62(40)48(68)36(52-44(64)32(2)50-4)22-12-14-26-60-30-38(56-58-60)41(33-17-7-5-8-18-33)53-45(65)39-23-15-27-61(39)47(35)67/h5-10,17-20,29-32,35-36,39-42,49-50H,11-16,21-28H2,1-4H3,(H,51,63)(H,52,64)(H,53,65)(H,54,66)/t31-,32-,35-,36-,39-,40-,41-,42-/m0/s1
InChIKeyLOBCZCMHPSMTKA-QATSNOBVSA-N
MW935.15 g/mol
LogP1.50
Rot. Bonds8

About (2S)-2-(methylamino)-N-[(2S,5S,11S,20S,23S,29S)-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-2,20-diphenyl-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]propanamide

(2S)-2-(methylamino)-N-[(2S,5S,11S,20S,23S,29S)-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-2,20-diphenyl-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]propanamide (PubChem CID 46830178) has the molecular formula C48H66N14O6 and a molecular weight of 935.15 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(2S,5S,11S,20S,23S,29S)-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-2,20-diphenyl-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(2S,5S,11S,20S,23S,29S)-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-2,20-diphenyl-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]propanamide
PubChem CID46830178
Molecular FormulaC48H66N14O6
Molecular Weight935.15 g/mol
Exact Mass934.53
IUPAC Name(2S)-2-(methylamino)-N-[(2S,5S,11S,20S,23S,29S)-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-2,20-diphenyl-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCCCn2cc(nn2)[C@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCCn2cc(nn2)[C@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C48H66N14O6/c1-31(49-3)43(63)51-35-21-11-13-25-59-29-37(55-57-59)42(34-19-9-6-10-20-34)54-46(66)40-24-16-28-62(40)48(68)36(52-44(64)32(2)50-4)22-12-14-26-60-30-38(56-58-60)41(33-17-7-5-8-18-33)53-45(65)39-23-15-27-61(39)47(35)67/h5-10,17-20,29-32,35-36,39-42,49-50H,11-16,21-28H2,1-4H3,(H,51,63)(H,52,64)(H,53,65)(H,54,66)/t31-,32-,35-,36-,39-,40-,41-,42-/m0/s1
InChIKeyLOBCZCMHPSMTKA-QATSNOBVSA-N
XLogP1.50
TPSA242.50 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.15
LogP ≤ 51.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (2S)-2-(methylamino)-N-[(2S,5S,11S,20S,23S,29S)-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-2,20-diphenyl-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(2S,5S,11S,20S,23S,29S)-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-2,20-diphenyl-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[(2S,5S,11S,20S,23S,29S)-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-2,20-diphenyl-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]propanamide (CID 46830178) is (2S)-2-(methylamino)-N-[(2S,5S,11S,20S,23S,29S)-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-2,20-diphenyl-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(2S,5S,11S,20S,23S,29S)-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-2,20-diphenyl-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[(2S,5S,11S,20S,23S,29S)-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-2,20-diphenyl-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]propanamide is CN[C@@H](C)C(=O)N[C@H]1CCCCn2cc(nn2)[C@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCCn2cc(nn2)[C@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (2S)-2-(methylamino)-N-[(2S,5S,11S,20S,23S,29S)-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-2,20-diphenyl-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]propanamide?
The InChIKey is LOBCZCMHPSMTKA-QATSNOBVSA-N. The full InChI is InChI=1S/C48H66N14O6/c1-31(49-3)43(63)51-35-21-11-13-25-59-29-37(55-57-59)42(34-19-9-6-10-20-34)54-46(66)40-24-16-28-62(40)48(68)36(52-44(64)32(2)50-4)22-12-14-26-60-30-38(56-58-60)41(33-17-7-5-8-18-33)53-45(65)39-23-15-27-61(39)47(35)67/h5-10,17-20,29-32,35-36,39-42,49-50H,11-16,21-28H2,1-4H3,(H,51,63)(H,52,64)(H,53,65)(H,54,66)/t31-,32-,35-,36-,39-,40-,41-,42-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[(2S,5S,11S,20S,23S,29S)-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-2,20-diphenyl-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]propanamide?
(2S)-2-(methylamino)-N-[(2S,5S,11S,20S,23S,29S)-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-2,20-diphenyl-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]propanamide has a molecular weight of 935.15 g/mol, XLogP of 1.50, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[(2S,5S,11S,20S,23S,29S)-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-2,20-diphenyl-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]propanamide is sourced from PubChem (CID 46830178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).